Quantum chemical studies on the molecular structure, spectroscopic and electronic properties of (6-Methoxy-2-oxo-2H-chromen-4-yl)-methyl pyrrolidine-1-carbodithioate

Evecen, M.; Tanak, H.

doi:10.1515/msp-2016-0115

Artykuł - szczegóły

Tytuł artykułu

Quantum chemical studies on the molecular structure, spectroscopic and electronic properties of (6-Methoxy-2-oxo-2H-chromen-4-yl)-methyl pyrrolidine-1-carbodithioate

Autorzy

Evecen M. , Tanak H.

Wybrane pełne teksty z tego czasopisma

Identyfikatory

DOI

10.1515/msp-2016-0115

Warianty tytułu

Języki publikacji

Abstrakty

In this paper, the molecular geometry, vibrational frequencies and chemical shifts of (6-Methoxy-2-oxo-2H-chromen-4-yl)methyl pyrrolidine-1-carbodithioate in the ground state have been calculated using the Hartree-Fock and density functional methods with the 6-311++G(d,p) basis set. To investigate the nonlinear optical properties of the title compound, the polarizability and the first hyperpolarizability were calculated. The conformational properties of the molecule have been determined by analyzing molecular energy properties. Using the time dependent density functional theory, electronic absorption spectra have been calculated. Frontier molecular orbitals, natural bond orbitals, natural atomic charges and thermodynamical parameters were also investigated by using the density functional theory calculations.

Słowa kluczowe

coumarin vibrational spectroscopy density functional theory chemical shifts electronic properties

Wydawca

De Gruyter

Czasopismo

Materials Science Poland

Rocznik

2016

Tom

Vol. 34, No. 4

Strony

886--904

Opis fizyczny

Bibliogr. 83 poz., rys., tab.

Twórcy

autor

Evecen M.

Department of Physics, Faculty of Arts and Sciences, Amasya University, 05000, Amasya, Turkey

autor

Tanak H.

hasantanak@gmail.com

Department of Physics, Faculty of Arts and Sciences, Amasya University, 05000, Amasya, Turkey

Bibliografia

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Uwagi

Opracowanie ze środków MNiSW w ramach umowy 812/P-DUN/2016 na działalność upowszechniającą naukę (zadania 2017).

Typ dokumentu

Bibliografia

Identyfikator YADDA

bwmeta1.element.baztech-c8e7f4b4-bc93-4d41-a585-db2a340bb071