Experimental and Theoretical Studies on Theobromine and Theobromine-Water Complexes

Mustafa Tuğfan BİLKAN

Makale detayları

Experimental and Theoretical Studies on Theobromine and Theobromine-Water Complexes

Yazarlar:

Mustafa Tuğfan BİLKAN

Yayıncı:

Afyon Kocatepe University

Dergi:

Afyon Kocatepe Üniversitesi Fen Ve Mühendislik Bilimleri Dergisi 2018 Vol.18 Issue 1, pp.90-102

Belge Tipi:

Makale

Yayın Tarihi:

4/2018

Belge Dili:

İngilizce

Document ID (Org No.):

2000845805

Sıklık:

İki Aylık

eISSN:

2149-3367

Anahtar kelimeler:

Özet:

 

In this study, the solvent effects on structural, spectroscopic, electronic and thermochemical properties of Theobromine (tbH) were theoretically investigated. The dichloromethane (DCM), dimethylsulfoxide (DMSO) and water (H2O) solvents have been chosen for investigations. Optimized molecular structures of tbH were obtained by using the DFT/B3LYP method with 6-311++G(d,p) basis set in vacuum and in solvent media. Calculated geometric structure parameters were compared with experimental data. In the experimental section, the mid-IR spectrum of tbH was recorded using ATR equipment and compared with calculated vibrational frequencies. tbH-H2O complexes were studied for various binding ratios. The total energies and hydrogen bond lengths of these complexes were discussed in detail. It is seen as the result of this study that N⋯H-O and O⋯H-O non-covalent bonded structures are more stable for all binding versions and hydrogen bond lengths for all tbH-H2O complexes range from 1.8-2.5 Å.

Makale detayları

Experimental and Theoretical Studies on Theobromine and Theobromine-Water Complexes

Yazarlar:

Mustafa Tuğfan BİLKAN

Yayıncı:

Afyon Kocatepe University

Dergi:

Afyon Kocatepe Üniversitesi Fen Ve Mühendislik Bilimleri Dergisi 2018 Vol.18 Issue 1, pp.90-102

Belge Tipi:

Makale

Yayın Tarihi:

4/2018

Belge Dili:

İngilizce

Document ID (Org No.):

2000845805

Sıklık:

İki Aylık

eISSN:

2149-3367

Theobromine

Solvent effects

Hydrogen bonds

Vibrational spectroscopy

Density Functional Theory

Sayı

Makale detayları

Experimental and Theoretical Studies on Theobromine and Theobromine-Water Complexes

Yazarlar: Mustafa Tuğfan BİLKAN

Yayıncı: Afyon Kocatepe University

Dergi: Afyon Kocatepe Üniversitesi Fen Ve Mühendislik Bilimleri Dergisi 2018 Vol.18 Issue 1, pp.90-102

Belge Tipi: Makale

Yayın Tarihi: 4/2018

Belge Dili: İngilizce

Document ID (Org No.): 2000845805

Sıklık: İki Aylık

eISSN: 2149-3367

Theobromine

Solvent effects

Hydrogen bonds

Vibrational spectroscopy

Density Functional Theory

Sayı

Yazarlar:

Mustafa Tuğfan BİLKAN

Yayıncı:

Afyon Kocatepe University

Dergi:

Afyon Kocatepe Üniversitesi Fen Ve Mühendislik Bilimleri Dergisi 2018 Vol.18 Issue 1, pp.90-102

Belge Tipi:

Makale

Yayın Tarihi:

4/2018

Belge Dili:

İngilizce

Document ID (Org No.):

2000845805

Sıklık:

İki Aylık

eISSN:

2149-3367