DFT/GIAO calculations of hyperconjugation relative contributions of the ethanol chemical shift

Published 2001 | Version v1

Miscellaneous Metadata-only

1. Universidade Federal Fluminense (UFF), Niteroi, RJ (Brazil). Dept. de Quimica Geral e Inorganica
2. Instituto Militar de Engenharia (IME), Rio de Janeiro, RJ (Brazil). Dept. de Engenharia Quimica
3. Universidade Federal do Rio de Janeiro (UFRJ), RJ (Brazil). Escola de Quimica
4. Universidade Estadual do Norte Fluminense Darcy Ribeiro (UENF), Campos, RJ (Brazil). Lab. de Ciencias Quimicas

no abstract available

Additional details

Original title (Portuguese): Calculos DFT/GIAO das contribuicoes relativas da hiper conjugacao sobre o deslocamento quimico do etanol

Imprint Title: 8. Nuclear magnetic resonance users meeting; 1. Luso-Brazilian NMR meeting. Abstracts
Imprint Pagination: 296 p.
Journal Page Range: p. 243-244

Title: 8. Nuclear magnetic resonance users meeting; 1. Luso-Brazilian NMR meeting
Dates: 7-11 May 2001
Place: Mangaratiba, RJ (Brazil)

Country of Publication: Brazil
Country of Input or Organization: Brazil
INIS RN: 40100680
Subject category: S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; S99: GENERAL AND MISCELLANEOUS;
Resource subtype / Literary indicator: No Abstract, Conference, Non-conventional Literature
Descriptors DEI: BOND ANGLE; BOND LENGTHS; BORN-OPPENHEIMER APPROXIMATION; CHARGE DENSITY; CHEMICAL BONDS; CHEMICAL SHIFT; COMPUTER CALCULATIONS; DENSITY FUNCTIONAL METHOD; ELECTRON-ELECTRON INTERACTIONS; ETHANOL; GAUGE INVARIANCE; LEE-YANG THEORY; TENSORS; VARIATIONAL METHODS
Descriptors DEC: ALCOHOLS; APPROXIMATIONS; CALCULATION METHODS; DIMENSIONS; HYDROXY COMPOUNDS; INTERACTIONS; INVARIANCE PRINCIPLES; LENGTH; LEPTON-LEPTON INTERACTIONS; ORGANIC COMPOUNDS; PARTICLE INTERACTIONS; VARIATIONAL METHODS

Notes: 2 refs., 2 figs. Imprint:8. Encontro de usuarios de ressonancia magnetica nuclear; 1. Encontro luso-brasileiro de ressonancia magnetica nuclear. Resumos