Molecular structure of 2-methylamino-5-[(5-methyl-2-benzoxazolinone-3-yl) methyl]-1,3,4-thiadiazole dihydrophosphate: A combined X-ray crystallographic and ab initio study

Filiz Betül Kaynak; Lars Eriksson; Umut Salgın-Gökşen; Nesrin Gökhan-Kelekçi

doi:10.1007/s11224-008-9360-5

Molecular structure of 2-methylamino-5-[(5-methyl-2-benzoxazolinone-3-yl) methyl]-1,3,4-thiadiazole dihydrophosphate: A combined X-ray crystallographic and ab initio study

Filiz Betül Kaynak
, Lars Eriksson
, Umut Salgın-Gökşen
, Nesrin Gökhan-Kelekçi

Stockholm University
Hacettepe University

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

3 Citations (Scopus)

Abstract

Crystal structure of the compound entitled 2-methylamino-5-[(5-methyl-2- benzoxazolinone-3-yl)methyl]-1,3,4-thiadiazole dihydrophosphate is determined using X-ray analysis and compared with the structure obtained from semiempirical and RHF methods at various levels of theory. RHF/6-31G(d) calculations offer the best conformity with X-ray results for bond lengths and bond angles. Moreover, at the result of the comparison of various combinations of basis sets and methods, it appears that there is not much gain in accuracy by using sophisticated methods.

Original language	English
Pages (from-to)	757-764
Number of pages	8
Journal	Structural Chemistry
Volume	19
Issue number	5
DOIs	https://doi.org/10.1007/s11224-008-9360-5
Publication status	Published - Oct 2008

Keywords

1,3,4-Thiadiazole
Quantum mechanical calculations
Single crystal X-ray diffraction

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10.1007/s11224-008-9360-5

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title = "Molecular structure of 2-methylamino-5-[(5-methyl-2-benzoxazolinone-3-yl) methyl]-1,3,4-thiadiazole dihydrophosphate: A combined X-ray crystallographic and ab initio study",

abstract = "Crystal structure of the compound entitled 2-methylamino-5-[(5-methyl-2- benzoxazolinone-3-yl)methyl]-1,3,4-thiadiazole dihydrophosphate is determined using X-ray analysis and compared with the structure obtained from semiempirical and RHF methods at various levels of theory. RHF/6-31G(d) calculations offer the best conformity with X-ray results for bond lengths and bond angles. Moreover, at the result of the comparison of various combinations of basis sets and methods, it appears that there is not much gain in accuracy by using sophisticated methods.",

keywords = "1,3,4-Thiadiazole, Quantum mechanical calculations, Single crystal X-ray diffraction",

author = "Kaynak, \{Filiz Bet{\"u}l\} and Lars Eriksson and Umut Salgın-G{\"o}k{\c s}en and Nesrin G{\"o}khan-Kelek{\c c}i",

year = "2008",

month = oct,

doi = "10.1007/s11224-008-9360-5",

language = "English",

volume = "19",

pages = "757--764",

journal = "Structural Chemistry",

issn = "1040-0400",

publisher = "Springer",

number = "5",

}

Molecular structure of 2-methylamino-5-[(5-methyl-2-benzoxazolinone-3-yl) methyl]-1,3,4-thiadiazole dihydrophosphate: A combined X-ray crystallographic and ab initio study. / Kaynak, Filiz Betül; Eriksson, Lars; Salgın-Gökşen, Umut et al.
In: Structural Chemistry, Vol. 19, No. 5, 10.2008, p. 757-764.

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

TY - JOUR

T1 - Molecular structure of 2-methylamino-5-[(5-methyl-2-benzoxazolinone-3-yl) methyl]-1,3,4-thiadiazole dihydrophosphate

T2 - A combined X-ray crystallographic and ab initio study

AU - Kaynak, Filiz Betül

AU - Eriksson, Lars

AU - Salgın-Gökşen, Umut

AU - Gökhan-Kelekçi, Nesrin

PY - 2008/10

Y1 - 2008/10

N2 - Crystal structure of the compound entitled 2-methylamino-5-[(5-methyl-2- benzoxazolinone-3-yl)methyl]-1,3,4-thiadiazole dihydrophosphate is determined using X-ray analysis and compared with the structure obtained from semiempirical and RHF methods at various levels of theory. RHF/6-31G(d) calculations offer the best conformity with X-ray results for bond lengths and bond angles. Moreover, at the result of the comparison of various combinations of basis sets and methods, it appears that there is not much gain in accuracy by using sophisticated methods.

AB - Crystal structure of the compound entitled 2-methylamino-5-[(5-methyl-2- benzoxazolinone-3-yl)methyl]-1,3,4-thiadiazole dihydrophosphate is determined using X-ray analysis and compared with the structure obtained from semiempirical and RHF methods at various levels of theory. RHF/6-31G(d) calculations offer the best conformity with X-ray results for bond lengths and bond angles. Moreover, at the result of the comparison of various combinations of basis sets and methods, it appears that there is not much gain in accuracy by using sophisticated methods.

KW - 1,3,4-Thiadiazole

KW - Quantum mechanical calculations

KW - Single crystal X-ray diffraction

UR - https://www.scopus.com/pages/publications/53649096941

U2 - 10.1007/s11224-008-9360-5

DO - 10.1007/s11224-008-9360-5

M3 - Article

AN - SCOPUS:53649096941

SN - 1040-0400

VL - 19

SP - 757

EP - 764

JO - Structural Chemistry

JF - Structural Chemistry

IS - 5

ER -

Molecular structure of 2-methylamino-5-[(5-methyl-2-benzoxazolinone-3-yl) methyl]-1,3,4-thiadiazole dihydrophosphate: A combined X-ray crystallographic and ab initio study

Abstract

Keywords

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