Standard

Ab initio and DFT Investigations of Al, Ga, and in tricyanides and triisocyanides. / Timoshkin, A. Yu; Schaefer, H. F.

In: Journal of Structural Chemistry, Vol. 41, No. 1, 01.2000, p. 35-40.

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

Harvard

Timoshkin, AY & Schaefer, HF 2000, 'Ab initio and DFT Investigations of Al, Ga, and in tricyanides and triisocyanides', Journal of Structural Chemistry, vol. 41, no. 1, pp. 35-40.

APA

Timoshkin, A. Y., & Schaefer, H. F. (2000). Ab initio and DFT Investigations of Al, Ga, and in tricyanides and triisocyanides. Journal of Structural Chemistry, 41(1), 35-40.

Vancouver

Timoshkin AY, Schaefer HF. Ab initio and DFT Investigations of Al, Ga, and in tricyanides and triisocyanides. Journal of Structural Chemistry. 2000 Jan;41(1):35-40.

Author

Timoshkin, A. Yu ; Schaefer, H. F. / Ab initio and DFT Investigations of Al, Ga, and in tricyanides and triisocyanides. In: Journal of Structural Chemistry. 2000 ; Vol. 41, No. 1. pp. 35-40.

BibTeX

@article{9bbc5a66e3e840a28a461f82968fca0a,
title = "Ab initio and DFT Investigations of Al, Ga, and in tricyanides and triisocyanides",
abstract = "Structural parameters, standard entropies, and vibrational spectra of cyanides and isocyanides of trivalent Al, Ga, and In were obtained for the first time by ab initio and B3LYP density functional methods. The isocyanide form is found to be preferable for Al; for Ga and In, the cyanide form is more stable. The considerable discrepancy between the results obtained by the SCF and B.",
author = "Timoshkin, {A. Yu} and Schaefer, {H. F.}",
year = "2000",
month = jan,
language = "English",
volume = "41",
pages = "35--40",
journal = "Journal of Structural Chemistry",
issn = "0022-4766",
publisher = "Springer Nature",
number = "1",

}

RIS

TY - JOUR

T1 - Ab initio and DFT Investigations of Al, Ga, and in tricyanides and triisocyanides

AU - Timoshkin, A. Yu

AU - Schaefer, H. F.

PY - 2000/1

Y1 - 2000/1

N2 - Structural parameters, standard entropies, and vibrational spectra of cyanides and isocyanides of trivalent Al, Ga, and In were obtained for the first time by ab initio and B3LYP density functional methods. The isocyanide form is found to be preferable for Al; for Ga and In, the cyanide form is more stable. The considerable discrepancy between the results obtained by the SCF and B.

AB - Structural parameters, standard entropies, and vibrational spectra of cyanides and isocyanides of trivalent Al, Ga, and In were obtained for the first time by ab initio and B3LYP density functional methods. The isocyanide form is found to be preferable for Al; for Ga and In, the cyanide form is more stable. The considerable discrepancy between the results obtained by the SCF and B.

UR - http://www.scopus.com/inward/record.url?scp=0034393960&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0034393960

VL - 41

SP - 35

EP - 40

JO - Journal of Structural Chemistry

JF - Journal of Structural Chemistry

SN - 0022-4766

IS - 1

ER -

ID: 17371464