Studies of chemical hardness and chemical potential on isomers and hardness profiles of hydrogen-bonded systems

✍ Scribed by S. Arulmozhiraja; P. Kolandaivel

• Publisher: John Wiley and Sons
• Year: 1997
• Tongue: English
• Weight: 332 KB
• Volume: 64
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1997)64:2<231::aid-qua10>3.0.co;2-c

✦ Synopsis

In the present investigation, chemical hardness and electronic chemical potential for isomers of different molecules were studied by taking into account the Ž . Ž principle of maximum hardness. Different isomers of the molecules, XC O OX X s F, . Cl , C H NO, C H , and HCNC, were considered for the above investigation. In most of 2 3 2 2 the cases, the chemical hardness was found to be a good indicator for predicting the most stable isomer and not the chemical potential. The hardness profiles of different configurations of the interacting systems, HF иии HCN, HF иии HCl, and CH OH иии H O 3 2

hydrogen-bonded complexes, were studied. The extrema of the hardness profiles does not coincide well with the energy, but in some cases, the hardness profile follows the interaction path. The higher hardness᎐higher stability concept among different configurations of the hydrogen-bonded complexes are discussed.