Singlet-triplet splittings and electron affinities of selected cyanocarbenes, XCCN (X = H, F, Cl, C2H, CN):: carbenes with a stable excited negative ion state

被引：8

作者：

Kalcher, J ^{[1
]}

机构：

[1] Karl Franzens Univ Graz, Inst Chem, A-8010 Graz, Austria

来源：

CHEMICAL PHYSICS LETTERS | 2005年 / 403卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2005.01.007

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The title compounds have been investigated using the ROHF-ACPF and CAS(2,2)-ACPF method in conjunction with the aug-cc-pVTZ basis sets. All cyanocarbenes have triplet ground states except FCCN and CICCN, which conform to the halocarbenes in having singlet ground states. The ground state electron affinities are found to be rather high, i.e., 1.972, 2.061, 2.474, 3.359, 2.301 eV for HCCN, FCCN, CICCN, C(CN)(2) and (HC2)CCN, respectively. The existence of bound excited negative ion states has been discovered for the first time within the carbenes. (C) 2005 Elsevier B.V. All rights reserved.

引用

页码：146 / 151

页数：6

共 20 条

[1] Singlet-triplet splittings and ground- and excited-state electron affinities of selected cyanosilylenes, XSiCN (X = H, F, Cl, CH3, SiH3, CN)
Kalcher, J
JOURNAL OF PHYSICAL CHEMISTRY A, 2005, 109 (50): : 11437 - 11442
[2] Singlet-triplet splittings in CX2 (X = F, Cl, Br, I) dihalocarbenes via negative ion photoelectron spectroscopy
J Phys Chem A, 41 (8213-8221):
[3] Singlet-triplet splittings in CX2 (X = F, Cl, Br, I) dihalocarbenes via negative ion photoelectron spectroscopy
Schwartz, RL
Davico, GE
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Lineberger, WC
JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (41): : 8213 - 8221
[4] Telluroformaldehyde and its derivatives: structures, ionization potentials, electron affinities and singlet-triplet gaps of the X2CTe and XYCTe (X,Y = H, F, Cl, Br, I and CN) species
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Abdallah, Hassan H.
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Schaefer, Henry F., III
THEORETICAL CHEMISTRY ACCOUNTS, 2012, 131 (03) : 1 - 22
[5] Ab initio study of singlet-triplet energy separations in C2HXSi silylenes (X=H, F, Cl and Br)
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[6] Telluroformaldehyde and its derivatives: structures, ionization potentials, electron affinities and singlet-triplet gaps of the X2CTe and XYCTe (X,Y = H, F, Cl, Br, I and CN) species (vol 131, pg 1127, 2012)
Jaufeerally, Naziah B.
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THEORETICAL CHEMISTRY ACCOUNTS, 2012, 131 (08)
[7] Telluroformaldehyde and its derivatives: structures, ionization potentials, electron affinities and singlet–triplet gaps of the X2CTe and XYCTe (X,Y = H, F, Cl, Br, I and CN) species
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[8] Erratum to: Telluroformaldehyde and its derivatives: structures, ionization potentials, electron affinities and singlet–triplet gaps of the X2CTe and XYCTe (X,Y = H, F, Cl, Br, I and CN) species
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Hassan H. Abdallah
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Henry F. Schaefer III
Theoretical Chemistry Accounts, 2012, 131
[9] Novel silanetellones: Structures, ionization potentials, electron affinities, singlet-triplet gaps and Kohn-Sham HOMO-LUMO gaps of the X2Si=Te and XYSi=Te (X, Y = H, F, Cl, Br, I and CN) molecules
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[10] Germylenes: Structures, Electron Affinities, and Singlet-Triplet Gaps of the Conventional XGeCY3 (X = H, F, Cl, Br, and I; Y = F and Cl) Species and the Unexpected Cyclic XGeCY3 (Y = Br and I) Systems
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