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Analysis of canonical molecular orbitals to identify fermi contact coupling pathways. 1. Through-space transmission by overlap of 31P lone Pairs
(American Chemical Society, 2010-02)
In this work, a new approach to studying coupling pathways for the Fermi contact term of NMR spin-spin coupling constants (SSCCs) is presented. It is based on the known form of propagating the Fermi hole through a canonical ...
Introduction of external field effects in the frontier molecular orbital theory of chemical reactivity
(1992)
External field effects are introduced in both charge and orbital control terms of Klopman–Salem formalism for the study of chemical reactivity in condensed phase. An analytical expression is derived for the change of the ...
New Perspectives on the Role of Frontier Molecular Orbitals in the Study of Chemical Reactivity: A Review
(Brazilian Chemical Soc, 2016-01-01)
Molecular orbitals play a crucial role in the understanding of the chemical reactivity at the atomic level and are important descriptors for the rationalization of various chemical reactions. In this context, the molecular ...
Analysis of isotope effects in NMR one-bond indirect nuclear spin-spin coupling constants in terms of localized molecular orbitals
(Royal Society Of Chemistry, 2009-03)
We recently showed, by analyzing contributions from localized molecular orbitals, that the anomalous deuterium isotope effect in the one-bond indirect nuclear spin–spin coupling constant of methane, also called the unexpected ...
Considering a mixed atomic basis set composed of only 1s STO and 1s GTO in molecular calculations
(Leon Publications, 2019-03)
An atomic basis set composed of only 1s orbitals is introduced, for molecular calculations in the HartreeFock-LCAO approximation. The 1s Slater Type Orbitals are located at the nuclei and the 1s Gaussian Type Orbitals can ...
A semiempirical quantum mechanical approach towards understanding of cyclopropenone reactivity
(Elsevier Science BvAmsterdamHolanda, 1996)
Investigation of the resonance-assisted hydrogen bond in model ß-diketones through localized molecular orbital analysis of the spin-spin coupling constants related to the O-H· · ·O hydrogen bond
(John Wiley & Sons Ltd, 2014-09)
The resonance-assisted hydrogen bond (HB) phenomenon has been studied theoretically by a localized molecular orbital (LMO) decomposition of the spin–spin coupling constants between atoms either involved or close to the ...
Phase separation in a spin-orbit-coupled Bose-Einstein condensate
(2014-10-20)
We study a spin-orbit (SO)-coupled hyperfine spin-1 Bose-Einstein condensate (BEC) in a quasi-one-dimensional trap. For an SO-coupled BEC in a one-dimensional box, we show that in the absence of the Rabi term, any nonzero ...