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Diels-Alder Reaction of phosphaethene with 1,3-dienes: an ab initio study.

The Journal of organic chemistry

Wannere CS, Bansal RK, von Ragué Schleyer P.
PMID: 12492316
J Org Chem. 2002 Dec 27;67(26):9162-74. doi: 10.1021/jo026284i.

Computations on Diels-Alder (DA) reactions of phosphaethene with 1,3-butadiene and with isoprene reveal asynchronous transition structures. The DFT (B3LYP/6-311+G) activation energies of these reactions, 12-14 kcal/mol, are much lower than that of the parent ethene-butadiene reaction, 28 kcal/mol, even...

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Wannere CS, Bansal RK, von Ragué Schleyer P. Diels-Alder Reaction of phosphaethene with 1,3-dienes: an ab initio study. J Org Chem. 2002;67(26):9162-74doi: 10.1021/jo026284i.
Wannere, C. S., Bansal, R. K., & von Ragué Schleyer, P. (2002). Diels-Alder Reaction of phosphaethene with 1,3-dienes: an ab initio study. The Journal of organic chemistry, 67(26), 9162-74. https://doi.org/10.1021/jo026284i
Wannere, Chaitanya S, et al. "Diels-Alder Reaction of phosphaethene with 1,3-dienes: an ab initio study." The Journal of organic chemistry vol. 67,26 (2002): 9162-74. doi: https://doi.org/10.1021/jo026284i
Wannere CS, Bansal RK, von Ragué Schleyer P. Diels-Alder Reaction of phosphaethene with 1,3-dienes: an ab initio study. J Org Chem. 2002 Dec 27;67(26):9162-74. doi: 10.1021/jo026284i. PMID: 12492316.
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Which electron count rules are needed for four-center three-dimensional aromaticity?.

Chemistry (Weinheim an der Bergstrasse, Germany)

Fokin AA, Kiran B, Bremer M, Yang X, Jiao H, von Rague Schleyer P, Schreiner PR.
PMID: 10839179
Chemistry. 2000 May 02;6(9):1615-28. doi: 10.1002/(sici)1521-3765(20000502)6:9<1615::aid-chem1615>3.3.co;2-f.

A series of charged and neutral four-center n-electron (4c-ne, n = 1-4) molecules based on the adamantane framework, but which include combinations of boron, nitrogen, and phosphorus atoms at bridgehead positions, were studied computationally at the B3LYP/6-31G* level of...

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Fokin AA, Kiran B, Bremer M, et al. Which electron count rules are needed for four-center three-dimensional aromaticity?. Chemistry. 2000;6(9):1615-28doi: 10.1002/(sici)1521-3765(20000502)6:9<1615::aid-chem1615>3.3.co;2-f.
Fokin, A. A., Kiran, B., Bremer, M., Yang, X., Jiao, H., von Rague Schleyer P, & Schreiner, P. R. (2000). Which electron count rules are needed for four-center three-dimensional aromaticity?. Chemistry (Weinheim an der Bergstrasse, Germany), 6(9), 1615-28. https://doi.org/10.1002/(sici)1521-3765(20000502)6:9<1615::aid-chem1615>3.3.co;2-f
Fokin, et al. "Which electron count rules are needed for four-center three-dimensional aromaticity?." Chemistry (Weinheim an der Bergstrasse, Germany) vol. 6,9 (2000): 1615-28. doi: https://doi.org/10.1002/(sici)1521-3765(20000502)6:9<1615::aid-chem1615>3.3.co;2-f
Fokin AA, Kiran B, Bremer M, Yang X, Jiao H, von Rague Schleyer P, Schreiner PR. Which electron count rules are needed for four-center three-dimensional aromaticity?. Chemistry. 2000 May 02;6(9):1615-28. doi: 10.1002/(sici)1521-3765(20000502)6:9<1615::aid-chem1615>3.3.co;2-f. PMID: 10839179.
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How aromatic are large (4n + 2)pi annulenes?.

Organic letters

Wannere CS, von Ragué Schleyer P.
PMID: 12633092
Org Lett. 2003 Mar 20;5(6):865-8. doi: 10.1021/ol027571b.

[structure: see text] While the total aromatic stabilization energies (ASE) of the [n]annulenes, from C(6)H(6) to C(66)H(66), converge to ca. 22 kcal/mol, the ASEs per pi-electron decrease markedly. Bond length alternation (which depends on the theoretical level) only reduces...

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Wannere CS, von Ragué Schleyer P. How aromatic are large (4n + 2)pi annulenes?. Org Lett. 2003;5(6):865-8doi: 10.1021/ol027571b.
Wannere, C. S., & von Ragué Schleyer, P. (2003). How aromatic are large (4n + 2)pi annulenes?. Organic letters, 5(6), 865-8. https://doi.org/10.1021/ol027571b
Wannere, Chaitanya S, and von Ragué Schleyer, Paul. "How aromatic are large (4n + 2)pi annulenes?." Organic letters vol. 5,6 (2003): 865-8. doi: https://doi.org/10.1021/ol027571b
Wannere CS, von Ragué Schleyer P. How aromatic are large (4n + 2)pi annulenes?. Org Lett. 2003 Mar 20;5(6):865-8. doi: 10.1021/ol027571b. PMID: 12633092.
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The structure and stability of Si60 and Ge60 cages: a computational study.

Journal of computational chemistry

Chen Z, Jiao H, Seifert G, Horn AH, Yu D, Clark T, Thiel W, von Ragué Schleyer P.
PMID: 12720315
J Comput Chem. 2003 Jun;24(8):948-53. doi: 10.1002/jcc.10266.

Structural studies of fullerene-like Si(60) and Ge(60) cages using ab initio methods were augmented by density functional tight-binding molecular dynamics (DFTB-MD) simulations of finite temperature effects. Neither the perfect I(h) symmetry nor the distorted T(h) structures are true minima....

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Chen Z, Jiao H, Seifert G, et al. The structure and stability of Si60 and Ge60 cages: a computational study. J Comput Chem. 2003;24(8):948-53doi: 10.1002/jcc.10266.
Chen, Z., Jiao, H., Seifert, G., Horn, A. H., Yu, D., Clark, T., Thiel, W., & von Ragué Schleyer, P. (2003). The structure and stability of Si60 and Ge60 cages: a computational study. Journal of computational chemistry, 24(8), 948-53. https://doi.org/10.1002/jcc.10266
Chen, Zhongfang, et al. "The structure and stability of Si60 and Ge60 cages: a computational study." Journal of computational chemistry vol. 24,8 (2003): 948-53. doi: https://doi.org/10.1002/jcc.10266
Chen Z, Jiao H, Seifert G, Horn AH, Yu D, Clark T, Thiel W, von Ragué Schleyer P. The structure and stability of Si60 and Ge60 cages: a computational study. J Comput Chem. 2003 Jun;24(8):948-53. doi: 10.1002/jcc.10266. PMID: 12720315.
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Side-wall opening of single-walled carbon nanotubes (SWCNTs) by chemical modification: a critical theoretical study.

Angewandte Chemie (International ed. in English)

Chen Z, Nagase S, Hirsch A, Haddon RC, Thiel W, von Ragué Schleyer P.
PMID: 15022231
Angew Chem Int Ed Engl. 2004 Mar 12;43(12):1552-4. doi: 10.1002/anie.200353087.

No abstract available.

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Chen Z, Nagase S, Hirsch A, et al. Side-wall opening of single-walled carbon nanotubes (SWCNTs) by chemical modification: a critical theoretical study. Angew Chem Int Ed Engl. 2004;43(12):1552-4doi: 10.1002/anie.200353087.
Chen, Z., Nagase, S., Hirsch, A., Haddon, R. C., Thiel, W., & von Ragué Schleyer, P. (2004). Side-wall opening of single-walled carbon nanotubes (SWCNTs) by chemical modification: a critical theoretical study. Angewandte Chemie (International ed. in English), 43(12), 1552-4. https://doi.org/10.1002/anie.200353087
Chen, Zhongfang, et al. "Side-wall opening of single-walled carbon nanotubes (SWCNTs) by chemical modification: a critical theoretical study." Angewandte Chemie (International ed. in English) vol. 43,12 (2004): 1552-4. doi: https://doi.org/10.1002/anie.200353087
Chen Z, Nagase S, Hirsch A, Haddon RC, Thiel W, von Ragué Schleyer P. Side-wall opening of single-walled carbon nanotubes (SWCNTs) by chemical modification: a critical theoretical study. Angew Chem Int Ed Engl. 2004 Mar 12;43(12):1552-4. doi: 10.1002/anie.200353087. PMID: 15022231.
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How accurate are DFT treatments of organic energies?.

Organic letters

Wodrich MD, Corminboeuf C, Schreiner PR, Fokin AA, von Ragué Schleyer P.
PMID: 17417862
Org Lett. 2007 May 10;9(10):1851-4. doi: 10.1021/ol070354w. Epub 2007 Apr 07.

Increasing awareness that popular functionals fail to describe many energies accurately has ended expectations of black-box DFT usage. The performance of nine density functionals, compared by computing the bond separation energies of 72 illustrative hydrocarbons with available experimental data,...

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Wodrich MD, Corminboeuf C, Schreiner PR, et al. How accurate are DFT treatments of organic energies?. Org Lett. 2007;9(10):1851-4doi: 10.1021/ol070354w.
Wodrich, M. D., Corminboeuf, C., Schreiner, P. R., Fokin, A. A., & von Ragué Schleyer, P. (2007). How accurate are DFT treatments of organic energies?. Organic letters, 9(10), 1851-4. https://doi.org/10.1021/ol070354w
Wodrich, Matthew D, et al. "How accurate are DFT treatments of organic energies?." Organic letters vol. 9,10 (2007): 1851-4. doi: https://doi.org/10.1021/ol070354w
Wodrich MD, Corminboeuf C, Schreiner PR, Fokin AA, von Ragué Schleyer P. How accurate are DFT treatments of organic energies?. Org Lett. 2007 May 10;9(10):1851-4. doi: 10.1021/ol070354w. Epub 2007 Apr 07. PMID: 17417862.
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Effects of halogen substitution on the properties of eight- and nine-vertex closo-boranes.

Dalton transactions (Cambridge, England : 2003)

Corminboeuf C, Wodrich MD, King RB, von Ragué Schleyer P.
PMID: 18354772
Dalton Trans. 2008 Apr 07;(13):1745-51. doi: 10.1039/b716323a. Epub 2008 Feb 29.

The symmetry constrained geometries of the eight- and nine-vertex polyhedral boranes and haloboranes BnXnz (n = 8 and 9; X = H, F and Cl; z = -2, -1 and 0) were optimized at the B3LYP/6-311+G(d) level and their...

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Corminboeuf C, Wodrich MD, King RB, et al. Effects of halogen substitution on the properties of eight- and nine-vertex closo-boranes. Dalton Trans. 2008;(13):1745-51doi: 10.1039/b716323a.
Corminboeuf, C., Wodrich, M. D., King, R. B., & von Ragué Schleyer, P. (2008). Effects of halogen substitution on the properties of eight- and nine-vertex closo-boranes. Dalton transactions (Cambridge, England : 2003), (13), 1745-51. https://doi.org/10.1039/b716323a
Corminboeuf, Clémence, et al. "Effects of halogen substitution on the properties of eight- and nine-vertex closo-boranes." Dalton transactions (Cambridge, England : 2003) vol. ,13 (2008): 1745-51. doi: https://doi.org/10.1039/b716323a
Corminboeuf C, Wodrich MD, King RB, von Ragué Schleyer P. Effects of halogen substitution on the properties of eight- and nine-vertex closo-boranes. Dalton Trans. 2008 Apr 07;(13):1745-51. doi: 10.1039/b716323a. Epub 2008 Feb 29. PMID: 18354772.
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The acenes: is there a relationship between aromatic stabilization and reactivity?.

Organic letters

von Ragué Schleyer P, Manoharan M, Jiao H, Stahl F.
PMID: 11700102
Org Lett. 2001 Nov 15;3(23):3643-6. doi: 10.1021/ol016553b.

[reaction--see text] Despite the increasing reactivity from benzene to heptacene, the acene resonance energies per pi electron are nearly constant. The reactivities (computed activation energies) of the individual acene rings correlate with the reaction energies and depend on the...

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von Ragué Schleyer P, Manoharan M, Jiao H, et al. The acenes: is there a relationship between aromatic stabilization and reactivity?. Org Lett. 2001;3(23):3643-6doi: 10.1021/ol016553b.
von Ragué Schleyer, P., Manoharan, M., Jiao, H., & Stahl, F. (2001). The acenes: is there a relationship between aromatic stabilization and reactivity?. Organic letters, 3(23), 3643-6. https://doi.org/10.1021/ol016553b
von Ragué Schleyer, P, et al. "The acenes: is there a relationship between aromatic stabilization and reactivity?." Organic letters vol. 3,23 (2001): 3643-6. doi: https://doi.org/10.1021/ol016553b
von Ragué Schleyer P, Manoharan M, Jiao H, Stahl F. The acenes: is there a relationship between aromatic stabilization and reactivity?. Org Lett. 2001 Nov 15;3(23):3643-6. doi: 10.1021/ol016553b. PMID: 11700102.
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Magnetic properties and aromaticity of o-, m-, and p-benzyne.

Chemistry (Weinheim an der Bergstrasse, Germany)

De Proft F, von Ragué Schleyer P, van Lenthe JH, Stahl F, Geerlings P.
PMID: 12203320
Chemistry. 2002 Aug 02;8(15):3402-10. doi: 10.1002/1521-3765(20020802)8:15<3402::AID-CHEM3402>3.0.CO;2-6.

The relative aromaticities of the three singlet benzyne isomers, 1,2-, 1,3-, and 1,4-didehydrobenzenes have been evaluated with a series of aromaticity indicators, including magnetic susceptibility anisotropies and exaltations, nucleus-independent chemical shifts (NICS), and aromatic stabilization energies (all evaluated at...

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De Proft F, von Ragué Schleyer P, van Lenthe JH, et al. Magnetic properties and aromaticity of o-, m-, and p-benzyne. Chemistry. 2002;8(15):3402-10doi: 10.1002/1521-3765(20020802)8:15<3402::AID-CHEM3402>3.0.CO;2-6.
De Proft, F., von Ragué Schleyer, P., van Lenthe, J. H., Stahl, F., & Geerlings, P. (2002). Magnetic properties and aromaticity of o-, m-, and p-benzyne. Chemistry (Weinheim an der Bergstrasse, Germany), 8(15), 3402-10. https://doi.org/10.1002/1521-3765(20020802)8:15<3402::AID-CHEM3402>3.0.CO;2-6
De Proft, Frank, et al. "Magnetic properties and aromaticity of o-, m-, and p-benzyne." Chemistry (Weinheim an der Bergstrasse, Germany) vol. 8,15 (2002): 3402-10. doi: https://doi.org/10.1002/1521-3765(20020802)8:15<3402::AID-CHEM3402>3.0.CO;2-6
De Proft F, von Ragué Schleyer P, van Lenthe JH, Stahl F, Geerlings P. Magnetic properties and aromaticity of o-, m-, and p-benzyne. Chemistry. 2002 Aug 02;8(15):3402-10. doi: 10.1002/1521-3765(20020802)8:15<3402::AID-CHEM3402>3.0.CO;2-6. PMID: 12203320.
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Spherical homoaromaticity.

Angewandte Chemie (International ed. in English)

Chen Z, Jiao H, Hirsch A, von Ragué Schleyer P.
PMID: 12434372
Angew Chem Int Ed Engl. 2002 Nov 15;41(22):4309-12. doi: 10.1002/1521-3773(20021115)41:22<4309::AID-ANIE4309>3.0.CO;2-E.

No abstract available.

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Chen Z, Jiao H, Hirsch A, et al. Spherical homoaromaticity. Angew Chem Int Ed Engl. 2002;41(22):4309-12doi: 10.1002/1521-3773(20021115)41:22<4309::AID-ANIE4309>3.0.CO;2-E.
Chen, Z., Jiao, H., Hirsch, A., & von Ragué Schleyer, P. (2002). Spherical homoaromaticity. Angewandte Chemie (International ed. in English), 41(22), 4309-12. https://doi.org/10.1002/1521-3773(20021115)41:22<4309::AID-ANIE4309>3.0.CO;2-E
Chen, Zhongfang, et al. "Spherical homoaromaticity." Angewandte Chemie (International ed. in English) vol. 41,22 (2002): 4309-12. doi: https://doi.org/10.1002/1521-3773(20021115)41:22<4309::AID-ANIE4309>3.0.CO;2-E
Chen Z, Jiao H, Hirsch A, von Ragué Schleyer P. Spherical homoaromaticity. Angew Chem Int Ed Engl. 2002 Nov 15;41(22):4309-12. doi: 10.1002/1521-3773(20021115)41:22<4309::AID-ANIE4309>3.0.CO;2-E. PMID: 12434372.
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A new strategy to achieve perfectly planar carbon tetracoordination.

Journal of the American Chemical Society

Wang ZX, von Ragué Schleyer P.
PMID: 11456642
J Am Chem Soc. 2001 Feb 07;123(5):994-5. doi: 10.1021/ja0038272.

No abstract available.

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Wang ZX, von Ragué Schleyer P. A new strategy to achieve perfectly planar carbon tetracoordination. J Am Chem Soc. 2001;123(5):994-5doi: 10.1021/ja0038272.
Wang, Z. X., & von Ragué Schleyer, P. (2001). A new strategy to achieve perfectly planar carbon tetracoordination. Journal of the American Chemical Society, 123(5), 994-5. https://doi.org/10.1021/ja0038272
Wang, Z X, and von Ragué Schleyer, P. "A new strategy to achieve perfectly planar carbon tetracoordination." Journal of the American Chemical Society vol. 123,5 (2001): 994-5. doi: https://doi.org/10.1021/ja0038272
Wang ZX, von Ragué Schleyer P. A new strategy to achieve perfectly planar carbon tetracoordination. J Am Chem Soc. 2001 Feb 07;123(5):994-5. doi: 10.1021/ja0038272. PMID: 11456642.
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Atomic and electronic structures of fluorinated BN nanotubes: computational study.

The journal of physical chemistry. B

Zhou Z, Zhao J, Chen Z, von Ragué Schleyer P.
PMID: 17181206
J Phys Chem B. 2006 Dec 28;110(51):25678-85. doi: 10.1021/jp063257d.

The atomic and electronic structures of fluorinated BN nanotubes (BNNTs) were investigated by generalized gradient approximation (GGA) density functional theory (DFT). The reaction energies of F2 with pristine single-walled BNNTs to form fluorinated BNNTs are exothermic up to 50%...

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Zhou Z, Zhao J, Chen Z, et al. Atomic and electronic structures of fluorinated BN nanotubes: computational study. J Phys Chem B. 2006;110(51):25678-85doi: 10.1021/jp063257d.
Zhou, Z., Zhao, J., Chen, Z., & von Ragué Schleyer, P. (2006). Atomic and electronic structures of fluorinated BN nanotubes: computational study. The journal of physical chemistry. B, 110(51), 25678-85. https://doi.org/10.1021/jp063257d
Zhou, Zhen, et al. "Atomic and electronic structures of fluorinated BN nanotubes: computational study." The journal of physical chemistry. B vol. 110,51 (2006): 25678-85. doi: https://doi.org/10.1021/jp063257d
Zhou Z, Zhao J, Chen Z, von Ragué Schleyer P. Atomic and electronic structures of fluorinated BN nanotubes: computational study. J Phys Chem B. 2006 Dec 28;110(51):25678-85. doi: 10.1021/jp063257d. PMID: 17181206.
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Showing 1 to 12 of 31 entries