Thermodynamics of hydrogen bonding from molecular orbital theory: 2. Organics

✍ Scribed by Jeffrey P. Wolbach; Stanley I. Sandler

• Publisher: American Institute of Chemical Engineers
• Year: 1997
• Tongue: English
• Weight: 815 KB
• Volume: 43
• Category: Article
• ISSN: 0001-1541
• DOI: 10.1002/aic.690430623

✦ Synopsis

Hartree-Fock theory and density functional theory were used to compute the enthalpy and entropy changes of dimerization for a number of hydrogen-bonding compounds. In Part 1, the calculational methods and procedures use for the water dimer are described, and the results obtained are compared with those of uthers and with experimental estimates in the literature. Here, a variety of organic compounds that can self associate and/or cross associate are considered. The results obtained for the self-association of these compounds are compared with estimates obtained from various types of experimental data. The results are also used to examine the validity of group-contribution methods for hydrogen-bonding mixtures and to test a simple estimation procedure for cross dimerization that can reduce the number of calculations, such as those described

here, that need to be done.