Molecular structure, vibration properties and quantum chemical  calculations of 4-(chloromethyl)-7-methoxycoumarin and 4-(chloromethyl)- 7-methyl-coumarin

Feride Akman; Kamuran Sarac

doi:https://doi.org/10.20863/nsd.78025

Makale detayları

Molecular structure, vibration properties and quantum chemical calculations of 4-(chloromethyl)-7-methoxycoumarin and 4-(chloromethyl)- 7-methyl-coumarin

Yazarlar:

Feride Akman | Kamuran Sarac

Yayıncı:

Lycia Press Inc.

Dergi:

Natural Science and Discovery 2016 Vol.2 Issue 2, pp.48-55

Belge Tipi:

Makale

Yayın Tarihi:

8/2016

Belge Dili:

Türkçe

Document ID (Org No.):

2000829101

Sıklık:

Üç Aylık

eISSN:

2149-6307

pISSN:

2149-6307

DOI:

https://doi.org/10.20863/nsd.78025

Özet:

 


Objective: This study presents the quantum chemical calculations of 4-(Chloromethy)-7-methoxycoumarin (1) and 4-(Chloromethy)-7-methylcoumarin (2).

Material and Methods: The solid phase FT-IR spectra of compounds 1 and 2 have been recorded in the region 4000–500 cm-1. The molecular geometry, vibrational frequency of compounds 1 and 2 in the ground state have been calculated by utilizing the density functional method (DFT/B3LYP) with the 6-311G+ (d, p) basis set. The calculated vibrational frequencies are compared with experimental obtained by FT-IR spectra. On the other hand, frontier molecular orbitals (FMOs) and molecular electrostatic potentials (MEP) of compounds 1 and 2 were calculated at the B3LYP/6-311G+ (d, p) level of theory.

Results: With the aid of the theoretical calculations, the vibrational frequencies are precisely assigned to their molecular structure.

Conclusion: The theoretical and experimental results support each other.

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Makale detayları

Molecular structure, vibration properties and quantum chemical calculations of 4-(chloromethyl)-7-methoxycoumarin and 4-(chloromethyl)- 7-methyl-coumarin

Yazarlar: Feride Akman | Kamuran Sarac

Yayıncı: Lycia Press Inc.

Dergi: Natural Science and Discovery 2016 Vol.2 Issue 2, pp.48-55

Belge Tipi: Makale

Yayın Tarihi: 8/2016

Belge Dili: Türkçe

Document ID (Org No.): 2000829101

Sıklık: Üç Aylık

eISSN: 2149-6307

pISSN: 2149-6307

DOI: https://doi.org/10.20863/nsd.78025

Sayı

Yazarlar:

Feride Akman | Kamuran Sarac

Yayıncı:

Lycia Press Inc.

Dergi:

Natural Science and Discovery 2016 Vol.2 Issue 2, pp.48-55

Belge Tipi:

Makale

Yayın Tarihi:

8/2016

Belge Dili:

Türkçe

Document ID (Org No.):

2000829101

Sıklık:

Üç Aylık

eISSN:

2149-6307

pISSN:

2149-6307

DOI:

https://doi.org/10.20863/nsd.78025