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Theoretical Studies on The Structural, Vibrational, Conformational Analysis and Nonlinear Optic (NLO) Property of 4-(Methoxycarbonyl) Phenylboronic Acid   
Yazarlar (2)
Dr. Öğr. Üyesi Güventürk UĞURLU Dr. Öğr. Üyesi Güventürk UĞURLU
Kafkas Üniversitesi, Türkiye
Doç. Dr. Murat BEYTUR Doç. Dr. Murat BEYTUR
Kafkas Üniversitesi, Türkiye
Devamını Göster
Özet
In this paper, the structural, electronic, non-linear optical (NLO) properties and vibrational frequencies of 4-(methoxycarbonyl)-phenylboronic acid have been examined theoretically using ab initio Hartree-Fock (HF) and Density Functional Theory (DFT/B3LYP) methods applying the standard 6-311++ G (d, p) basis set. 1H-and 13C NMR chemical shifts are calculated by employing the direct implementation of the gauge including-atomic-orbital (GIAO) method at the B3LYP/6-311++ G (d, p) and HF/6-31G (d) levels of the theory. There are two conformers, cis-trans (ct) and trans-cis (tc) for title molecule. The energy difference between ct and tc conformers of studied molecule are of 0.126 kcal/mol with B3LYP/6-311++ G (d, p) and 0.138 kcal/mol with HF/6-311++ G (d, p), respectively. The conformer ct is more stable than the conformer tc. Also, the energy gap differences between the highest occupied and the lowest unoccupied molecular orbitals, dipole moment, polarizability and first static hyperpolarizability are calculated as a function of both dihedral angle (C3-C4-C7-O3), between methoxycarbonyl group (CH3-O-CO-) and benzene ring, and dihedral angle (C2-C1-B-O1), between boronic acid group (-B (OH) 2) and benzene ring. In the change of the energy gap and polarizability depending on dihedral angles, it is shown that the polarizabilities follow inverse relationship the energy gaps.
Anahtar Kelimeler
Makale Türü Özgün Makale
Makale Alt Türü SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale
Dergi Adı INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL ANALYTICAL CHEMISTRY
Dergi ISSN O975-0975
Dergi Tarandığı Indeksler SCI-Expanded
Makale Dili İngilizce
Basım Tarihi 07-2020
Cilt No 59
Sayı 10
Sayfalar 1504 / 1512
Makale Linki http://nopr.niscair.res.in/handle/123456789/55451
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
Google Scholar 24

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