✦ LIBER ✦

Ab initio studies of hyperconjugation effects on charge distribution in tetracyclododecane alcohols

✍ Scribed by J.G.R. Tostes; P.R. Seidl; M.M. Soto; J.W. de M. Carneiro; S.K. Lie; C.A. Taft; W. Brown; W.A. Lester Jr.

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 43 KB
Volume: 240
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)00609-8

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Ab initio studies of hyperconjugation ef

Ab initio studies of hyperconjugation effects on charge distribution in tetracyclododecane alcohols

✍ J.Glauco R. Tostes; Peter Rudolf Seidl; M.M. Soto; J.W. de M. Carneiro; S.K. Lie 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 419 KB

Ab initio calculations using the STO-3G, 6-31G, and 6-31G \* \* basis sets are used to investigate charge distribution in tetracyclododecane alcohols. The calculated net atomic charges using fully optimized geometries indicate that certain carbon and hydrogen atoms in the proximity of a nonbonding o

Ab initio study of hyperconjugation effe

Ab initio study of hyperconjugation effects on charge distribution in representative polycyclic alcohols

✍ C.A. Taft; Peter Rudolf Seidl; J.Glauco R. Tostes; S.K. Lie; J.W. de M. Carneiro 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 470 KB

Ab initio calculations using fully optimized geometries are used to generalize hyperconjugation effects in a representative series of eight polycyclic alcohols. The systems studied include tetra-, penta-and hexa-cyclic structures with varying degrees of tension, due to compression and stretching of

The effect of hydration on the molecular

The effect of hydration on the molecular charge distribution of cations. An ab initio SCRF study

✍ F.J. Luque; S.R. Gadre; P.K. Bhadane; Modesto Orozco 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 660 KB

A theoretical study of the changes in the charge distribution of a series of small cations due to the polarization effect of water is presented. The results, which are obtained from high-level ab initio self-consistent reaction field calculations, show the complexity of the solvent effect on the ele

Electron correlation effects in the ab i

Electron correlation effects in the ab initio study on tautomerism of guanine

✍ Jerzy Leszczyński 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 603 KB

The molecular structures of three guanine tautomers are examined using ab initio method at the MP2/6-31G\*\*//HF/6-3 IG level. The study predicts amino-oxo Gua N( 7)H tautomer (1) to be the global minimum. The second amino-ox0 Gua N( )H (2) and amino-hydroxy Gus\* N(9)H (3) tautomers have relative e

An ab initio study of angle effects on 3

An ab initio study of angle effects on 31P nuclear shielding in simple phosphines

✍ D. B. Chesnut; L. D. Quin 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 172 KB 👁 2 views

Ab initio shieldings for a number of methyl and ethyl phosphines agree well with experimental values. An increase of the intersubstituent angles generally causes a deshielding effect that may be understood in terms of a decrease of the HOMO-LUMO energy gap. However, ␣-, b-, and c-substituent effects

Chirality in Peptide Vibrations: ab init

Chirality in Peptide Vibrations: ab initio Computational Studies of Length, Solvation, Hydrogen Bond, Dipole Coupling, and Isotope Effects on Vibrational CD.

✍ Jan Kubelka; Petr Bour; R. A. Gangani D. Silva; Sean M. Decatur; Timothy A. Keid 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 26 KB 👁 1 views