Three-center bond index

✍ Scribed by A.B. Sannigrahi; T. Kar

• Book ID: 103028840
• Publisher: Elsevier Science
• Year: 1990
• Tongue: English
• Weight: 300 KB
• Volume: 173
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(90)87254-o

✦ Synopsis

The bond index for a multi-center bond has been defined from a generalized SCF density matrix. Using this definition, we have calculated the three-center bond indices (I,,) for a number of molecules. It has been observed that I,, is positive and appreciably high ( b 0. I ) only for those three-center bonds which can be obtained from localized MO calculations. In other cases, lABc is either negative or very close to zero.