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

Yıl 2019, Cilt: 3 Sayı: 2, 59 - 68, 15.12.2019

Ajoy Kumer Md. Nuruzzaman Sarker Sunanda Paul

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

Cited By: 22

Öz

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.

Anahtar Kelimeler

Morphine, HyperChem, HOMO, LUMO, QSAR, and Vibrational spectroscopy

Kaynakça

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