✦ LIBER ✦

An ab initio Study of Substituent Effects in [1,3]-Hydrogen Shifts.

✍ Scribed by Charles E. Hudson; David J. McAdoo

Publisher: John Wiley and Sons
Year: 2003
Weight: 50 KB
Volume: 34
Category: Article
ISSN: 0931-7597
DOI: 10.1002/chin.200329025

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

An Ab Initio Study of Substituent Effect

An Ab Initio Study of Substituent Effects on the Electrocyclization of Silyloxyazadienes

✍ Alessandro Bongini; Zhining Xia; Mauro Panunzio 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 127 KB

## Abstract The electrocyclization of 4‐substituted 3‐silyloxy‐2‐azadienes to β‐lactams was studied at the MP2/6‐31G\* level of theory and the effect of the substituents on the reactivity of the azadiene and on the stereochemistry of the cyclic products was evaluated. It was shown that the electroc

1H chemical shifts in NMR. Part 20 — Ani

1H chemical shifts in NMR. Part 20 — Anisotropic and steric effects in halogen substituent chemical shifts (SCS), a modelling and ab initio investigation

✍ Raymond J. Abraham; Mehdi Mobli; Richard J. Smith 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 194 KB

## Abstract The ^1^H NMR spectra of 1‐halonaphthalenes were recorded and assigned. These data together with the known ^1^H chemical shifts of the halobenzenes and of H‐5 in 4‐halophenanthrenes were used to investigate different models of halogen SCS using the CHARGE program. Good agreement was obta

Ab initio IGLO studies of the conformati

Ab initio IGLO studies of the conformational dependences of 13C NMR chemical shifts and α-through ε-substituent effects in 1-substituted pentanes

✍ Michael Barfield 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 411 KB 👁 2 views

Ab initio IGLO (individual gauge for localized molecular orbital) methods of SCF-MO theory were used to extend studies of the conformational dependences of isotropic 13C NMR chemical shifts to n-hexane and three 1-substituted pentanes (X \ CN, OH, F). Isotropic shifts were obtained as a func-XCH 2 C

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 👁 1 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

Kinetics of the hydrogen abstraction rea

Kinetics of the hydrogen abstraction reactions of 1,1- and 1,2-difluoroethane with hydroxyl radical: an ab initio study

✍ Asit K. Chandra; Tadafumi Uchimaru; Masaaki Sugie 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 252 KB 👁 2 views

An ab initio study of solvent polarity a

An ab initio study of solvent polarity and hydrogen bonding effects on the nitrogen NMR shieldings of N,N-dimethylacetamidine

✍ Marlon N. Manalo; Angel C. de Dios 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 107 KB

## Abstract Density functional theory combined with the polarizable continuum model (PCM) and continuous set of gauge transformations method is applied to investigate the effects of solvent polarity on the nitrogen NMR shieldings of __N__, __N__‐dimethylacetamidine. Hydrogen bonding effects on shie