HP−4: the monoconjugate base from tetraphosphabicyclobutane. Evidence for an exo ground state conformation in the gas phase
✍ Scribed by Tracy P. Hamilton; Yaoming Xie; Henry F. Schaefer III
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 420 KB
- Volume
- 208
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
Ab initio theoretical studies reconsider recent experimental findings concerning the ground state conformation of the HP; anion. Basis sets as large as triple zeta plus double polarization plus f functions plus diffuse functions (TZZPf+diffuse) were used in connection with methods that explicitly include the effects of electron correlation. At the highest level of theory, the exo structure is predicted IO lie about two kcal/mol below the endo structure, in apparent disagreement with experiment. The Li*HPI system has also been examined to approximate more closely the system synthesized in the laboratory. The energetics are signit% cantly shifted by the appendage of the Li+ cation, and the agreement between theory and experiment deteriorates further.