𝔖 Bobbio Scriptorium
✦   LIBER   ✦

An ab initio study of the C78 fullerene isomers

✍ Scribed by John R. Colt; Gustavo E. Scuseria

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
683 KB
Volume
199
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

The five possible isolated-pentagon fullerene isomers of C, are investigated employing the Hartree-Fock self-consistent field method with minimaI and double-zeta quality basis sets. Gf the five structures, two have Cr, symmetry (C,(I) and C,,( II) ), two others have D3,, symmetry (D,,,(I) and Dab (II ) ) and the last has D, symmetry. Experimentally, Diederich et al. reported the isolation of the Cr,(II) and D, isomers of CII formed in a ratio of D 5 : 1. Rikuchi et al. later reported the isolation of Cra in a mixture of C&(I), ) and D3 isomers formed in a ratio of 5 : 2: 2, respectively. Previous theoretical studies employing qualitative methods have predicted the D&II) isomer as the lowest energy structure, but this isomer has not been observed experimentally. Clearly, there is no agreement between the two experiments and previous theoretical studies of C,*. In this work, the predicted order of stability for the five isolated-pentagon isomers is found to be C,,( I ) > C,( II) > Dp > Djh (I) > Ds (II) which seems to correlate better with Rikuchi et al's experimental results.

πŸ“œ SIMILAR VOLUMES

Quantum-chemical study of C78 fullerene
Quantum-chemical study of C78 fullerene isomers
✍ Dirk Bakowies; Achim Gelessus; Walter Thiel πŸ“‚ Article πŸ“… 1992 πŸ› Elsevier Science 🌐 English βš– 462 KB

Semi-empirical and ab initio calculations are reported for the five Crs fullerenes with isolated pentagons. The optimized geometries and relative stabilities are discussed. The D3s structure previously favored on the basis of simple Hilckel arguments is found to be the least stable isomer at all the

Ab initio study of cyanoguanidine isomer
Ab initio study of cyanoguanidine isomers
✍ A.V. Arbuznikov; L.A. Sheludyakova; E.B. Burgina πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 389 KB

An ab initio quantum chemical study of the geometric structure and stability of cyanoguanidine isomers was carried out at the Hartree-Fock and MΒ’ller-Plesset levels of theory. Two stable separable isomers ('cyanoimine' and 'cyanoamine') are found. This gives evidence in favour of the vibrational spe

Ab initio computational study of selecte
Ab initio computational study of selected C60H6 isomers
✍ Paul A. Cahill πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 348 KB

The relative energies of 18 isomers of C6oH 6 have been determined through geometry-optimized ab initio calculations. HF/6-31G\* computations on the two lowest energy structures determined at the HF/3-21G level indicate that 1,2,4,11,15,30-C6oH 6 (18, with a C6oBr6-1ike structure) lies only 0.4 kcal

Ab initio study of C20 isomers: geometry
Ab initio study of C20 isomers: geometry and vibrational frequencies
✍ Zhiqiang Wang; Paul Day; Ruth Pachter πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 361 KB

Geometry optimizations are performed for three isomers of C2o, namely the ring, bowl (corannulene-like), and cage (fullerene-like) configurations, using both the local density functional approximation (LDA), and gradient-corrected density functional theory (BLYP). The BLYP results confirm the previo