Access the full text.
Sign up today, get DeepDyve free for 14 days.
B. Gimarc, Ming-rui Zhao (1997)
Strain and resonance energies in main-group homoatomic rings and clustersCoordination Chemistry Reviews, 158
M. Reiher, D. Schröder (2002)
The gas-phase route from Cp*2P6 to neutral hexaphosphorus.Chemistry, 8 23
D. Schröder, H. Schwarz, M. Wulf, Heinrich Sievers, P. Jutzi, M. Reiher (1999)
Experimental Evidence for the Existence of Neutral P(6): A New Allotrope of Phosphorus.Angewandte Chemie, 38 23
Canac, Bourissou, Baceiredo, Gornitzka, Schoeller, Bertrand (1998)
Isolation of a benzene valence isomer with one-electron phosphorus-phosphorus bondsScience, 279 5359
M. Nguyen, A. Hegarty (1986)
Can the cyclic hexaphosphabenzene (P6) existJournal of The Chemical Society, Chemical Communications
P. Ballone, R. Jones (1994)
Density functional study of phosphorus and arsenic clusters using local and nonlocal energy functionalsJournal of Chemical Physics, 100
O. Scherer, H. Sitzmann, Gotthelf Wolmershäuser (1985)
Hexaphosphabenzene as Complex LigandAngewandte Chemie, 24
R. Kendall, T. Dunning, R. Harrison (1992)
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functionsJournal of Chemical Physics, 96
R. Jones, D. Hohl (1990)
Structure of phosphorus clusters using simulated annealing—P2 to P8Journal of Chemical Physics, 92
R. Car, M. Parrinello (1985)
Unified approach for molecular dynamics and density-functional theory.Physical review letters, 55 22
D. Warren, B. Gimarc (1992)
Valence isomers of benzene and their relationship to isomers of isoelectronic P6Journal of the American Chemical Society, 114
T. Dunning (1989)
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogenJournal of Chemical Physics, 90
M. Haeser, U. Schneider, R. Ahlrichs (1992)
Clusters of Phosphorus: A Theoretical InvestigationChemInform, 24
S. Choua, Cosmina Dutan, L. Cataldo, T. Berclaz, M. Geoffroy, N. Mézailles, Audrey Moores, L. Ricard, P. Floch (2004)
Effect of conformational changes on a one-electron reduction process: evidence of a one-electron P-P bond formation in a bis(phosphinine).Chemistry, 10 16
Tsuyoshi Kato, H. Gornitzka, W. Schoeller, A. Baceiredo, G. Bertrand (2005)
Dimerization of a cyclo-1sigma4,3sigma2,4sigma2-triphosphapentadienyl radical: evidence for phosphorus-phosphorus odd-electron bonds.Angewandte Chemie, 44 34
P. Schleyer, H. Jiao, N. Hommes, A. Malkin, O. Malkina (1997)
An Evaluation of the Aromaticity of Inorganic Rings: Refined Evidence from Magnetic PropertiesJournal of the American Chemical Society, 119
R. Jones, G. Seifert (1992)
Structure of phosphorus clusters using simulated annealing. II. P9, P10, P11, anions P2−4, P2−10, P3−11, and cations P+n to n=11Journal of Chemical Physics, 96
R. Bartlett, J. Watts, S. Kucharski, J. Noga (1990)
Non-iterative fifth-order triple and quadruple excitation energy corrections in correlated methodsChemical Physics Letters, 165
K. Raghavachari, G. Trucks, J. Pople, M. Head‐Gordon (1989)
A fifth-order perturbation comparison of electron correlation theoriesChemical Physics Letters, 157
S. Nagase, Keiji Ito (1986)
Theoretical study of hexaphosphabenzene and its valence isomers. Is cyclic P6 stableChemical Physics Letters, 126
H. Grützmacher, F. Breher (2002)
Odd-electron bonds and biradicals in main group element chemistry.Angewandte Chemie, 41 21
Marco Häser, Oliver Treutler (1995)
Calculated properties of P2, P4, and of closed‐shell clusters up to P18Journal of Chemical Physics, 102
The low‐lying isomers of the P6 species are investigated at various levels of calculations, ranging from MP2/6‐31G(d) to CCSD(T) in triple‐zeta basis set involving polarization functions up to f. In addition to the five possible normal‐valent isomers, which obey the octet rules, several other conformations are found to be stationary points on the potential energy surface. Among the five normal‐valent isomers, the benzvalene structure is found to be the most stable one, in agreement with former studies. The benzene‐like D6h planar hexagon is the least stable one, lying 32.3 kcal/mol over benzvalene, and spontaneously distorts to a less symmetrical, nonplanar six‐membered ring. Above the benzvalene structure, and lying, respectively, 5.8 and 15.8 kcal/mol higher, the two lowest lying isomers are the prismane and the chair‐like forms. This latter conformation, which does not obey the octet rule, exhibits two one‐electron PP hemibonds and can be considered as a generic model for a new category of heterobenzene analogs, among which is the recently discovered dimer of diphosphirenyl radical. © 2007 Wiley Periodicals, Inc. Heteroatom Chem 18:129–134, 2007; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/hc.20324
Heteroatom Chemistry – Wiley
Published: Jan 1, 2007
Read and print from thousands of top scholarly journals.
Already have an account? Log in
Bookmark this article. You can see your Bookmarks on your DeepDyve Library.
To save an article, log in first, or sign up for a DeepDyve account if you don’t already have one.
Copy and paste the desired citation format or use the link below to download a file formatted for EndNote
Access the full text.
Sign up today, get DeepDyve free for 14 days.
All DeepDyve websites use cookies to improve your online experience. They were placed on your computer when you launched this website. You can change your cookie settings through your browser.