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.
• Języki publikacji: EN

Abstrakty

EN

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

EN

coumarin; vibrational spectroscopy; density functional theory; chemical shifts; electronic properties

• 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.

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

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Uwagi

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

Identyfikatory

DOI

10.1515/msp-2016-0115