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Molecular structure and vibrational spectra of N-mesylhydroxylamin and N-mesyl-0-methylhydroxylamin by density functional theory and ab initio Hartree-Fock calculations

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dc.contributor.authors Atalay, Y; Avci, D; Basoglu, A; Ozturk, A;
dc.date.accessioned 2020-01-20T08:02:47Z
dc.date.available 2020-01-20T08:02:47Z
dc.date.issued 2005
dc.identifier.citation Atalay, Y; Avci, D; Basoglu, A; Ozturk, A; (2005). Molecular structure and vibrational spectra of N-mesylhydroxylamin and N-mesyl-0-methylhydroxylamin by density functional theory and ab initio Hartree-Fock calculations. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 730, 109-105
dc.identifier.issn 0166-1280
dc.identifier.uri https://hdl.handle.net/20.500.12619/32329
dc.identifier.uri https://doi.org/10.1016/j.theochem.2005.02.080
dc.description.abstract The molecular geometry and vibrational frequencies of N-mesylhydroxylamin (N-MHN) and N-mesyl-O-methylhydroxylamin (N-MMHN) in the ground state have been calculated using the Hartree-Fock and density functional method (B3LYP) with 6-31G(d) basis set. The optimized geometric band lengths and bond angles obtained by using HF and DFT (B3LYP) show the best agreement with the experimental data. Comparison of the observed fundamental vibrational frequencies of N-MHN and N-MMHN and calculated results by density functional B3LYP and Hartree-Fock methods indicate that B3LYP is superior to the scaled Hartree-Fock approach for molecular vibrational problems. (c) 2005 Elsevier B.V. All rights reserved.
dc.language English
dc.publisher ELSEVIER SCIENCE BV
dc.subject Chemistry
dc.title Molecular structure and vibrational spectra of N-mesylhydroxylamin and N-mesyl-0-methylhydroxylamin by density functional theory and ab initio Hartree-Fock calculations
dc.type Article
dc.identifier.volume 730
dc.identifier.startpage 105
dc.identifier.endpage 109
dc.contributor.department Sakarya Üniversitesi/Fen-Edebiyat Fakültesi/Fizik Bölümü
dc.contributor.saüauthor Atalay, Yusuf
dc.contributor.saüauthor Avcı, Davut
dc.contributor.saüauthor Başoğlu, Adil
dc.contributor.saüauthor Öztürk, Ali
dc.relation.journal JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
dc.identifier.wos WOS:000232320900012
dc.identifier.doi 10.1016/j.theochem.2005.02.080
dc.contributor.author Atalay, Yusuf
dc.contributor.author Avcı, Davut
dc.contributor.author Başoğlu, Adil
dc.contributor.author Öztürk, Ali


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