Relation between singlet-triplet gaps and bond energies

Emily A. Carter; William A. Goddard

doi:10.1021/j100278a006

Relation between singlet-triplet gaps and bond energies

Emily A. Carter
, William A. Goddard

California Institute of Technology
National Science Foundation

Résultats de recherche: Contribution à un journal › Article › Revue par des pairs

Résumé

We propose that the dominant effect in bond energy trends of CXYH₂, SiXYH₂, and substituted olefins is the singlet-triplet energy splitting in CXY or SiXY. New predictions of singlet-triplet gaps in AXY (A = C, Si) molecules, heats of formation of substituted olefins, and Si-H bond strengths in substituted silanes are obtained.

langue originale	Anglais
Pages (de - à)	998-1001
Nombre de pages	4
journal	Journal of Physical Chemistry
Volume	90
Numéro de publication	6
Les DOIs	https://doi.org/10.1021/j100278a006
état	Publié - 1 janv. 1986
Modification externe	Oui

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10.1021/j100278a006

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@article{17e6b5f24694446ebc208f5bf008af93,

title = "Relation between singlet-triplet gaps and bond energies",

abstract = "We propose that the dominant effect in bond energy trends of CXYH2, SiXYH2, and substituted olefins is the singlet-triplet energy splitting in CXY or SiXY. New predictions of singlet-triplet gaps in AXY (A = C, Si) molecules, heats of formation of substituted olefins, and Si-H bond strengths in substituted silanes are obtained.",

author = "Carter, \{Emily A.\} and Goddard, \{William A.\}",

year = "1986",

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journal = "Journal of Physical Chemistry",

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T1 - Relation between singlet-triplet gaps and bond energies

AU - Carter, Emily A.

AU - Goddard, William A.

PY - 1986/1/1

Y1 - 1986/1/1

N2 - We propose that the dominant effect in bond energy trends of CXYH2, SiXYH2, and substituted olefins is the singlet-triplet energy splitting in CXY or SiXY. New predictions of singlet-triplet gaps in AXY (A = C, Si) molecules, heats of formation of substituted olefins, and Si-H bond strengths in substituted silanes are obtained.

AB - We propose that the dominant effect in bond energy trends of CXYH2, SiXYH2, and substituted olefins is the singlet-triplet energy splitting in CXY or SiXY. New predictions of singlet-triplet gaps in AXY (A = C, Si) molecules, heats of formation of substituted olefins, and Si-H bond strengths in substituted silanes are obtained.

U2 - 10.1021/j100278a006

DO - 10.1021/j100278a006

M3 - Article

AN - SCOPUS:0041453939

SN - 0022-3654

VL - 90

SP - 998

EP - 1001

JO - Journal of Physical Chemistry

JF - Journal of Physical Chemistry

IS - 6

ER -

Relation between singlet-triplet gaps and bond energies

Résumé

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