Standard

Comparative DFT study of group 13-15 rings : Structure, bonding and thermochemistry. / Timoshkin, Alexey Y.

In: Phosphorus, Sulfur and Silicon and Related Elements, Vol. 168-169, 2001, p. 275-280.

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

Harvard

Timoshkin, AY 2001, 'Comparative DFT study of group 13-15 rings: Structure, bonding and thermochemistry', Phosphorus, Sulfur and Silicon and Related Elements, vol. 168-169, pp. 275-280.

APA

Timoshkin, A. Y. (2001). Comparative DFT study of group 13-15 rings: Structure, bonding and thermochemistry. Phosphorus, Sulfur and Silicon and Related Elements, 168-169, 275-280.

Vancouver

Timoshkin AY. Comparative DFT study of group 13-15 rings: Structure, bonding and thermochemistry. Phosphorus, Sulfur and Silicon and Related Elements. 2001;168-169:275-280.

Author

Timoshkin, Alexey Y. / Comparative DFT study of group 13-15 rings : Structure, bonding and thermochemistry. In: Phosphorus, Sulfur and Silicon and Related Elements. 2001 ; Vol. 168-169. pp. 275-280.

BibTeX

@article{1b98b840167c4113a35398a0b20275de,
title = "Comparative DFT study of group 13-15 rings: Structure, bonding and thermochemistry",
abstract = "Dimeric inorganic rings [X2MYH2]2 and [XMYH]2 (X=H,F,Cl,Br,I; M=Al,Ga,In; Y=N,P,As) and related monomer compounds X2MYH2, XMYH were theoretically investigated at B3LYP /LANL2DZP level of theory. Optimized structures and standard thermodynamic parameters of gas phase dissociation reactions were obtained. Nitrogen and Al-containing rings have higher stability compared to P,As and Ga,In systems; substituents × have minor effect on M-Y dissociation energy. [X2MNH2]2 dimers are stable in the gas phase up to 1100-1300K.",
keywords = "Gas phase thermochemistry, Inorganic rings, Quantum-chemical study",
author = "Timoshkin, {Alexey Y.}",
year = "2001",
language = "English",
volume = "168-169",
pages = "275--280",
journal = "Phosphorus, Sulfur and Silicon and the Related Elements",
issn = "1042-6507",
publisher = "Taylor & Francis",

}

RIS

TY - JOUR

T1 - Comparative DFT study of group 13-15 rings

T2 - Structure, bonding and thermochemistry

AU - Timoshkin, Alexey Y.

PY - 2001

Y1 - 2001

N2 - Dimeric inorganic rings [X2MYH2]2 and [XMYH]2 (X=H,F,Cl,Br,I; M=Al,Ga,In; Y=N,P,As) and related monomer compounds X2MYH2, XMYH were theoretically investigated at B3LYP /LANL2DZP level of theory. Optimized structures and standard thermodynamic parameters of gas phase dissociation reactions were obtained. Nitrogen and Al-containing rings have higher stability compared to P,As and Ga,In systems; substituents × have minor effect on M-Y dissociation energy. [X2MNH2]2 dimers are stable in the gas phase up to 1100-1300K.

AB - Dimeric inorganic rings [X2MYH2]2 and [XMYH]2 (X=H,F,Cl,Br,I; M=Al,Ga,In; Y=N,P,As) and related monomer compounds X2MYH2, XMYH were theoretically investigated at B3LYP /LANL2DZP level of theory. Optimized structures and standard thermodynamic parameters of gas phase dissociation reactions were obtained. Nitrogen and Al-containing rings have higher stability compared to P,As and Ga,In systems; substituents × have minor effect on M-Y dissociation energy. [X2MNH2]2 dimers are stable in the gas phase up to 1100-1300K.

KW - Gas phase thermochemistry

KW - Inorganic rings

KW - Quantum-chemical study

UR - http://www.scopus.com/inward/record.url?scp=0035542278&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0035542278

VL - 168-169

SP - 275

EP - 280

JO - Phosphorus, Sulfur and Silicon and the Related Elements

JF - Phosphorus, Sulfur and Silicon and the Related Elements

SN - 1042-6507

ER -

ID: 17371277