The theoretical investigation of HOMO, LUMO, thermophysical properties and QSAR study of some aromatic carboxylic acids using HyperChem programming

Year 2019, Volume: 3 Issue: 1, 26 - 37, 28.06.2019

Ajoy Kumer , Md Nuruzzaman Sarker , Sunanda Paul

https://doi.org/10.32571/ijct.478179

Cited By: 36

Abstract

Growing the molecular mechanism
of chemicals, thermochemical and biological interactions is considered as the
ultimate goal of computational chemistry. Some thermodynamic parameters such as
free energy, entropy, dipole moment, binding energy, nuclear energy,
electronics energy, heat of formation, and QSAR (quantitative structure
activity relationship) properties of molecules like charge density, surface
area grid, volume, LogP, polarizability, refractivity, molecular mass, and reactivity properties of molecules like
HOMO (the highest occupied molecular orbital), LUMO (the lowest unoccupied molecular orbital), HUMO
(the highest unoccupied molecular orbital )-LUMO gap,
ionization potential and electron affinity were determined using the HyperChem
8.0.10 program. The computed QSAR parameters have a significant role in the estimation
of the biological activity and metabolism in the human body.

Keywords

Hyperchem 8.0.10, aromatic carboxylic acid, QSAR, HOMO-LUMO

HyperChem programı kullanarak bazı aromatik karboksilik asitlerin HOMO, LUMO, termoplastik özellikleri ve QSAR incelemesinin teorik araştırılması

Abstract

Kimyasalların moleküler mekanizmasını geliştirmek, termokimyasal ve biyolojik etkileşimler hesaplamalı kimyanın temel amacı olarak düşünülmektedir. Moleküllerin serbest enerjisi, entropisi, dipol momenti, bağlanma enerjisi, nükleer enerjisi, elektronik enerjisi, oluşum ısısı gibi bazı termodinamik parametreleri ve yük yoğunluğu, yüzey alanı ızgarası, hacim, LogP, polarizasyon, kırılma, moleküler kütle gibi QSAR (kantitatif yapı aktivite ilişkisi) özellikleri, ve HOMO (en yüksek dolu moleküler orbital), ve LUMO (en düşük boş moleküler orbital), HUMO (en yüksek boş moleküler orbital)- LUMO enerji aralığı, iyonlaşma potansiyeli ve elektron afinitesi gibi reaktivite özellikleri, HyperChem 8.0.10 programı kullanılarak belirlenmiştir. Hesaplanan QSAR parametreleri, insan vücudundaki biyolojik aktivite ve metabolizmanın tahmininde önemli bir role sahiptir.

Keywords

HyperChem 8.0.10, aromatik karboksilik asit, QSAR, HOMO-LUMO

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