Spectroscopic characterization and structural insights of 4-Coumarinyl-4-nitrobenzoate using vibrational and quantum chemical calculations

Kamuran SARAÇ

doi:https://doi.org/10.17678/beuscitech.907056

Makale detayları

Spectroscopic characterization and structural insights of 4-Coumarinyl-4-nitrobenzoate using vibrational and quantum chemical calculations

Yazarlar:

Kamuran SARAÇ

Yayıncı:

Bitlis Eren University

Dergi:

Bitlis Eren University Journal of Science and Technology 2021 Vol.11 Issue 1, pp.17-21

Belge Tipi:

Makale

Yayın Tarihi:

6/2021

Belge Dili:

İngilizce

Document ID (Org No.):

2000887810

Sıklık:

İki Yıllık

eISSN:

2146-7706

DOI:

https://doi.org/10.17678/beuscitech.907056

Özet:

 

The aim of the study was to synthesize 4-Coumarinyl-4-nitrobenzoate and detect its experimental and theoretical properties. 4-Coumarinyl-4-nitrobenzoate was synthesized using by the nucleophilic adduction-separation reaction of aroyl compounds. In this context 4-coumarinyl 4-nitrobenzoate compound has been characterized both experimentally and theoretically by using quantum chemical calculations and spectral techniques. Quantum chemical calculations such as the molecular geometry, geometric structure, and geometric parameters of the title compound were calculated with the 6-311G (d, p) basis set. Quantum chemical calculations of electronic properties such as energy difference between HOMO-LUMO, chemical hardness and chemical softness were made. Molecular electrostatic potential (MEP) surface of 4-Coumarinyl-4-nitrobenzoate was obtained.

Makale detayları

Spectroscopic characterization and structural insights of 4-Coumarinyl-4-nitrobenzoate using vibrational and quantum chemical calculations

Yazarlar: Kamuran SARAÇ

Yayıncı: Bitlis Eren University

Dergi: Bitlis Eren University Journal of Science and Technology 2021 Vol.11 Issue 1, pp.17-21

Belge Tipi: Makale

Yayın Tarihi: 6/2021

Belge Dili: İngilizce

Document ID (Org No.): 2000887810

Sıklık: İki Yıllık

eISSN: 2146-7706

DOI: https://doi.org/10.17678/beuscitech.907056

Sayı

Yazarlar:

Kamuran SARAÇ

Yayıncı:

Bitlis Eren University

Dergi:

Bitlis Eren University Journal of Science and Technology 2021 Vol.11 Issue 1, pp.17-21

Belge Tipi:

Makale

Yayın Tarihi:

6/2021

Belge Dili:

İngilizce

Document ID (Org No.):

2000887810

Sıklık:

İki Yıllık

eISSN:

2146-7706

DOI:

https://doi.org/10.17678/beuscitech.907056