Exploring the origin of the internal rotational barrier for molecules with one rotatable dihedral angle.
about
Steric, quantum, and electrostatic effects on S(N)2 reaction barriers in gas phase.Steric charge.Molecular acidity: An accurate description with information-theoretic approach in density functional reactivity theory.Electronic forces as descriptors of nucleophilic and electrophilic regioselectivity and stereoselectivity.Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theory.Dissecting molecular descriptors into atomic contributions in density functional reactivity theory.Density functional reactivity theory study of SN2 reactions from the information-theoretic perspective.Quantifying steric effect with experimental electron density
P2860
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P2860
Exploring the origin of the internal rotational barrier for molecules with one rotatable dihedral angle.
description
article científic
@ca
article scientifique
@fr
articolo scientifico
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artigo científico
@pt
bilimsel makale
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scientific article published on September 2008
@en
vedecký článok
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vetenskaplig artikel
@sv
videnskabelig artikel
@da
vědecký článek
@cs
name
Exploring the origin of the in ...... one rotatable dihedral angle.
@en
Exploring the origin of the in ...... one rotatable dihedral angle.
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type
label
Exploring the origin of the in ...... one rotatable dihedral angle.
@en
Exploring the origin of the in ...... one rotatable dihedral angle.
@nl
prefLabel
Exploring the origin of the in ...... one rotatable dihedral angle.
@en
Exploring the origin of the in ...... one rotatable dihedral angle.
@nl
P2093
P2860
P356
P1476
Exploring the origin of the in ...... one rotatable dihedral angle.
@en
P2093
Lee G Pedersen
Niranjan Govind
Shubin Liu
P2860
P304
P356
10.1063/1.2976767
P407
P577
2008-09-01T00:00:00Z