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Volumn 108, Issue 36, 2004, Pages 7440-7447

Anionic states of six-membered aromatic phosphorus heterocycles as studied by electron transmission spectroscopy and ab initio methods

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY (SPECIFIC GRAVITY); FREE ENERGY; PERTURBATION TECHNIQUES; PHOTOIONIZATION; SOLVENT EXTRACTION; SPECTROSCOPIC ANALYSIS; THERMODYNAMICS; VAN DER WAALS FORCES;

EID: 4544240970     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0480596     Document Type: Article
Times cited : (64)

References (60)
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    • These calculations were carried out by using the MOLCAS suite of programs: Andersson, K.; Barysz, M.; Bernhardsson, A.; Blomberg, M. R.A.; Cooper, D. L.; Fülscher, M. P.; de Graaf, C.; Hess, B. A.; Karlström, G.; Lindh, R.; Malmqvist, P.-Ĺ.; Nakajima, T.; Neogrády, P.; Olsen, J.; Roos, B. O.; Schimmelpfennig, B.; Schütz, M.; Seijo, L.; Serrano-Andrés, L.; Siegbahn, P. E. M.; Stilring, J.; Thorsteinsson, T.; Veryazov, V.; Widmark, P.-O. MOLCAS, version 5.4; Lund University: Lund, Sweden, 2002. In the active space only the valence π Orbitals were selected; the diffuse orbitals with the same symmetry were left out, to avoid pseudostate solutions. To avoid the effect of the intruder states in the CASPT2 calculations, a level shifter of 0.1 H has been used, The empirical G2 Fock matrix correction recommended for nonisogyric reactions ( Andersson, K. Theor. Chim. Acta 1995, 91, 31) has been applied.
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    • note
    • The estimation leading to 0.7 eV for the electron affinity of phosphabenzene in ref 6 was based on the admittedly rough assumption that the IBs and the VAEs show the same linear dependence on the C-heteroatom bond length along the pyridine-stibabenzene series. Furthermore, although not clearly stated, the result reported there is more likely associated with the adiabatic (rather than the vertical) electron affinity.
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    • It is worth noting in this respect that Reed and Schleyer (Reed, A. E.; Schleyer, P. v. R. J. Am. Chem. Soc. 1990, 112, 1434) and later at the correlated levels Magnusson ( Magnusson, E. J. Am. Chem. Soc. 1993, 115, 1051) have shown that there is no need for d functions to describe the bonding in neutral molecules containing heavy atoms.
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    • It is worth noting in this respect that Reed and Schleyer (Reed, A. E.; Schleyer, P. v. R. J. Am. Chem. Soc. 1990, 112, 1434) and later at the correlated levels Magnusson ( Magnusson, E. J. Am. Chem. Soc. 1993, 115, 1051) have shown that there is no need for d functions to describe the bonding in neutral molecules containing heavy atoms.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.