A theoretical study on 2-chloro-5-(2-hydroxyethyl)-4-methoxy-6-methylpyrimidine by DFT/ab initio calculations

Gumus, H. P.; Tamer, O.; Avci, D.; Atalay, Y.

doi:10.1515/msp-2015-0039

Artykuł - szczegóły

Tytuł artykułu

A theoretical study on 2-chloro-5-(2-hydroxyethyl)-4-methoxy-6-methylpyrimidine by DFT/ab initio calculations

Autorzy

Gumus H. P. , Tamer O. , Avci D. , Atalay Y.

Wybrane pełne teksty z tego czasopisma

Identyfikatory

DOI

10.1515/msp-2015-0039

Warianty tytułu

Języki publikacji

Abstrakty

Quantum chemical calculations have been performed to study the molecular geometry, H-1 and C-13 NMR chemical shifts, conformational, natural bond orbital (NBO) and nonlinear optical (NLO) properties of the 2-chloro-5-(2-hydroxyethyl)-4methoxy-6-methylpyrimidine molecule in the ground state using DFT and HF methods with 6-311++G(d,p) basis set. The optimized geometric parameters and H-1 and C-13 NMR chemical shifts have been compared with the experimental values of the title molecule. The results of the calculations show excellent agreement between the experimental and calculated frequencies at B3LYP/6-311++G(d,p) level. In order to provide a full understanding of the properties of the title molecule in the context of molecular orbital picture, the highest occupied molecular energy level (E-HOMO), the lowest unoccupied molecular energy level (E-LUMO), the energy difference (Delta E) between EHOMO and ELUMO, electronegativity (chi), hardness (eta) and softness (S) have been calculated using B3LYP/6-311++G(d, p) and HF/6-311++G(d,p) levels. The calculated HOMO and LUMO energies show that the charge transfer occurs within the title molecule.

Słowa kluczowe

2-chloro-5-(2-hydroxyethyl)-4-methoxy-6-methylpyrimidine HF DFT NMR NBO NLO

Wydawca

De Gruyter

Czasopismo

Materials Science Poland

Rocznik

2015

Tom

Vol. 33, No. 2

Strony

369--380

Opis fizyczny

Bibliogr. 58 poz., rys., tab.

Twórcy

autor

Gumus H. P.

Sakarya University, Arts and Science Faculty, Department of Physics, 54187, Serdivan, Turkey

autor

Tamer O.

omertamer@sakarya.edu.tr

Sakarya University, Arts and Science Faculty, Department of Physics, 54187, Serdivan, Turkey

autor

Avci D.

Sakarya University, Arts and Science Faculty, Department of Physics, 54187, Serdivan, Turkey

autor

Atalay Y.

Sakarya University, Arts and Science Faculty, Department of Physics, 54187, Serdivan, Turkey

Bibliografia

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Typ dokumentu

Bibliografia

Identyfikator YADDA

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