The thermo physical, HOMO, LUMO, Vibrational spectroscopy and QSAR study of morphonium formate and acetate Ionic Liquid Salts using computational method

Ajoy Kumer; Md. Nuruzzaman Sarker; Sunanda Paul

doi:https://doi.org/10.33435/tcandtc.481878

Makale detayları

The thermo physical, HOMO, LUMO, Vibrational spectroscopy and QSAR study of morphonium formate and acetate Ionic Liquid Salts using computational method

Yazarlar:

Ajoy Kumer | Md. Nuruzzaman Sarker | Sunanda Paul

Yayıncı:

Koray SAYIN

Ana Başlıklar:

Kimya mühendisliği

Dergi:

Turkish Computational and Theoretical Chemistry 2019 Vol.3 Issue 2, pp.59-68

Belge Tipi:

Makale

Yayın Tarihi:

12/2019

Belge Dili:

İngilizce

Document ID (Org No.):

2000628437

Sıklık:

Üç Yıllık

eISSN:

2602-3237

pISSN:

2587-1722

DOI:

https://doi.org/10.33435/tcandtc.481878

Özet:

 

Morphine is considered
as the uncountable pain killer drug which is taken by both of mouth or
injection. In this case, morpholinium ILs is the most applicable molecules due
to liquid range so that the thermo-chemical, chemical reactivity and biological
interaction of most expected morphonium formate and acetate ILs is considered
under theoretical study by HyperChem 8.010 computer programming method. Some
thermodynamic parameters such as free energy, entropy, dipole moment, binding
energy, nuclear energy, electronics energy, heat of formation and QSAR
properties of molecules like charge density, surface area grid, volume, LogP,
polarizability, refractivity, molecular mass, and reactivity properties of
molecule like HOMO,  LUMO, HOMO-LUMO,
ionization potential and electron affinity were determined using the HyperChem
8.0.10 programme.  The morphonium formate
is less biological active than morphonium acetate because LogP is 1.19 and
-0.66 respectively. On the other hand, the HOMO LUMO gap in all transition
level almost same that indicate similar chemical reactivity. The binding energy
of both molecules is -3078.01 and -3351.25 kcal/mol respectively. The
vibrational spectroscopy data provides them the identification and
characterization.

Makale detayları

The thermo physical, HOMO, LUMO, Vibrational spectroscopy and QSAR study of morphonium formate and acetate Ionic Liquid Salts using computational method

Yazarlar: Ajoy Kumer | Md. Nuruzzaman Sarker | Sunanda Paul

Yayıncı: Koray SAYIN

Ana Başlıklar: Kimya mühendisliği

Dergi: Turkish Computational and Theoretical Chemistry 2019 Vol.3 Issue 2, pp.59-68

Belge Tipi: Makale

Yayın Tarihi: 12/2019

Belge Dili: İngilizce

Document ID (Org No.): 2000628437

Sıklık: Üç Yıllık

eISSN: 2602-3237

pISSN: 2587-1722

DOI: https://doi.org/10.33435/tcandtc.481878

Sayı

Yazarlar:

Ajoy Kumer | Md. Nuruzzaman Sarker | Sunanda Paul

Yayıncı:

Koray SAYIN

Ana Başlıklar:

Kimya mühendisliği

Dergi:

Turkish Computational and Theoretical Chemistry 2019 Vol.3 Issue 2, pp.59-68

Belge Tipi:

Makale

Yayın Tarihi:

12/2019

Belge Dili:

İngilizce

Document ID (Org No.):

2000628437

Sıklık:

Üç Yıllık

eISSN:

2602-3237

pISSN:

2587-1722

DOI:

https://doi.org/10.33435/tcandtc.481878