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

Research output: Contribution to journal › Article › peer-review

256 Scopus citations

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.

Original language	American English
Pages (from-to)	998-1001
Number of pages	4
Journal	Journal of physical chemistry
Volume	90
Issue number	6
DOIs	https://doi.org/10.1021/j100278a006
State	Published - 1986
Externally published	Yes

ASJC Scopus subject areas

General Engineering
Physical and Theoretical Chemistry

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@article{f87c2c73ed114bb08bfb0454fd632374,

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",

doi = "10.1021/j100278a006",

language = "American English",

volume = "90",

pages = "998--1001",

journal = "Journal of physical chemistry",

issn = "0022-3654",

publisher = "American Chemical Society",

number = "6",

}

TY - JOUR

T1 - Relation between singlet-triplet gaps and bond energies

AU - Carter, Emily A.

AU - Goddard, William A.

PY - 1986

Y1 - 1986

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.

UR - https://www.scopus.com/pages/publications/0041453939

UR - https://www.scopus.com/pages/publications/0041453939#tab=citedBy

U2 - 10.1021/j100278a006

DO - 10.1021/j100278a006

M3 - Article

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

Abstract

ASJC Scopus subject areas

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