Crystal and molecular structure investigation on pharmacologically important complexes

Abstract

Aniline and its related compounds are widely studied because of its importance in many pharmaceutical electro optical and several other social applications like production of dyes and pesticides In pharmaceutical industry it is used as a precursor to produce antimicrobial and bacteriocide chlorhexidine Aniline is an important raw material for many industrial uses such as oil paints rubber and plastics It has been studied for its use in electrical conduction electroluminescence re chargeable batteries and anti corrosion applications Another compound Caffeine is an alkaloid and one of the xanthine derivatives which occur naturally in coffee beans tea leaves kola nuts and cocoa beans It is the most widely consumed stimulant drug in the world Caffeine a smooth muscle relaxant is widely known for its stimulating ability of central nervous system and is commonly employed as a formulation additive to analgesic medicines Caffeine is also a model pharmaceutical compound as it exhibits instability with respect to humidity Ionic compounds of 2 nitroaniline 4 chloroaniline sulfanilamide and caffeine were investigated in the present work The first chapter describes the pharmacological significance of aniline based compounds and caffeine Further the importance of X ray crystallographic studies quantum chemical analysis and vibrational spectroscopy is also discussed Though the single crystal XRD clearly predicts the molecular structure and packing tendency of the molecule in its crystalline state the spectral measurements provide additional information about the intermolecular interactions by means of shift in wave numbers and change in intensity of the peaks Further as an important summit of the chapter a literature survey on the studied pharmacological ionic crystals and of their hydrogen bonding interactions was carried out in the Cambridge Structural Database newline