Spectroscopic and quantum chemical investigations to explore the effect of intermolecular interactions in a diuretic drug: Hydrochlorothiazide

Arti Yadav,Rajni Chaudhary,Ashok Singh Bahota,Preeti Prajapati,Jaya Pandey,Aditya Narayan,Poonam Tandon,Venu R Vangala

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy（2023）

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摘要

•Computational and experimental work has been performed on hydrochlorothiazide (HCTZ).•H-bonding interaction was studied using monomeric, dimeric and trimeric models.•NH2 and OSO groups were involved in neighboring interactions.•QTAIM and NBO analysis was done to explore inter and intramolecular H-bond interactions.

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关键词

Hydrochlorothiazide,Density Functional Theory,Vibrational spectroscopy,Hydrogen bonding

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