Structures, binding energies, and spin-spin coupling constants of geometric isomers of pnicogen homodimers (PHFX) 2, X = F, Cl, CN, CH 3, NC

Journal of Physical Chemistry A

Volumn 116, Issue 11, 2012, Pages 3056-3060

  Del Bene, Janet E ^a   Alkorta, Ibon ^b   Sanchez Sanz, Goar ^b   Elguero, José ^b  

^a YOUNGSTOWN STATE UNIVERSITY   (United States)

^b INSTITUTO DE QUÍMICA MÉDICA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MP2; GEOMETRIC ISOMER; HOMODIMERS; INTERMOLECULAR DISTANCE; LINEAR ALIGNMENTS; PNICOGENS; SPIN-SPIN COUPLING CONSTANTS;

ALIGNMENT; ATOMS; BINDING ENERGY; CALCULATIONS; CHLORINE COMPOUNDS;

ISOMERS;

CYANIDE; HALOGEN; PHOSPHORUS; PHOSPHORUS DERIVATIVE;

CHEMICAL STRUCTURE; CHEMISTRY; CONFERENCE PAPER; DIMERIZATION; HYDROGEN BOND; ISOMERISM; KINETICS; QUANTUM THEORY; THERMODYNAMICS;

CYANIDES; DIMERIZATION; HALOGENS; HYDROGEN BONDING; ISOMERISM; KINETICS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PHOSPHORUS; PHOSPHORUS COMPOUNDS; QUANTUM THEORY; THERMODYNAMICS;

EID: 84858765168     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp300763d     Document Type: Conference Paper

References (27)

1. Sundberg, M. R.; Uggla, R.; Viñas, C.; Teixidor, F.; Paavola, S.; Kivekäs, R. Inorg. Chem. Commun. 2007, 10, 713-716
2. Tschirschwitz, S.; Lonnecke, P.; Hey-Hawkins, E. Dalton Trans. 2007, 1377-1382
3. Bauer, S.; Tschirschwitz, S.; Lönnecke, P.; Frank, R.; Kirchner, B.; Clarke, M. L.; Hey-Hawkins, E. Eur. J. Inorg. Chem. 2009, 2009, 2776-2788
4. Zahn, S.; Frank, R.; Hey-Hawkins, E.; Kirchner, B. Chem.-Eur. J. 2011, 17, 6034-6038
5. Del Bene, J. E.; Alkorta, I.; Sánchez-Sanz, G.; Elguero, J. Chem. Phys. Lett. 2011, 512, 184
6. Solimannejad, M.; Gharabaghi, M.; Scheiner, S. J. Chem. Phys. 2011, 134, 024312
7. Scheiner, S. J. Chem. Phys. 2011, 134, 094315
8. Schneiner, S. Chem. Phys. 2011, 387, 79-84
9. Scheiner, S. J. Phys. Chem. A 2011, 115, 11202-11209
10. Del Bene, J. E.; Alkorta, I.; Sanchez-Sanz, G.; Elguero, J. J. Phys. Chem. A 2011, 115, 13724-13731
11. Pople, J. A.; Binkley, J. S.; Seeger, R. Int. J. Quantum Chem., Quantum Chem. Symp. 1976, 10, 1
12. Krishnan, R.; Pople, J. A. Int. J. Quantum Chem. 1978, 14, 91
13. Bartlett, R. J.; Silver, D. M. J. Chem. Phys. 1975, 62, 3258
14. Bartlett, R. J.; Purvis, G. D. Int. J. Quantum Chem. 1978, 14, 561
15. Del Bene, J. E. J. Phys. Chem. 1993, 97, 107
16. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007
17. Woon, D. E.; Dunning, T. H. J. Chem. Phys. 1995, 103, 4572
18. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J., J. A.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, N. J.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, Ö.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09; Gaussian, Inc.: Wallingford, CT, 2009.
19. Jeziorski, B.; Moszynski, R.; Szalewicz, K. Chem. Rev. 1994, 94, 1887-1930
20. Misquitta, A. J.; Podeszwa, R.; Jeziorski, B.; Szalewicz, K. J. Chem. Phys. 2005, 123, 214103
21. Heßelmann, A.; Jansen, G. Phys. Chem. Chem. Phys. 2003, 5, 5010-5014
22. Moszynski, R. Mol. Phys. 1996, 88, 741-758
23. Werner, H.-J.; Knowles, P. J.; Manby, F. R.; Schütz, M.; Celani, P.; Knizia, G.; Korona, T.; Lindh, R.; Mitrushenkov, A.; Rauhut, G.; Adler, T. B.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Goll, E.; Hampel, C.; Hesselmann, A.; Hetzer, G.; Hrenar, T.; Jansen, G.; Köppl, C.; Liu, Y.; Lloyd, A. W.; Mata, R. A.; May, A. J.; McNicholas, S. J.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pflüger, K.; Pitzer, R.; Reiher, M.; Shiozaki, T.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T.; Wang, M.; Wolf, A. MOLPRO; Cardiff, U.K., 2010.
24. Perera, S. A.; Nooijen, M.; Bartlett, R. J. J. Chem. Phys. 1996, 104, 3290
25. Perera, S. A.; Sekino, H.; Bartlett, R. J. J. Chem. Phys. 1994, 101, 2186
26. Schäfer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571
27. ACES II is a program product of the Quantum Theory Project, University of Florida. Authors: Stanton, J. F.; Gauss, J.; Watts, J. D.; Nooijen, M.; Oliphant, N.; Perera, S. A.; Szalay, P. S.; Lauderdale, W. J.; Gwaltney, S. R.; Beck, S.; Balkova, A.; Bernholdt, D. E.; Baeck, K. K.; Tozyczko, P.; Sekino, H.; Huber, C.; Bartlett, R. J. Integral packages included are VMOL (Almlof, J.; Taylor, P. R.), VPROPS (Taylor, P. R.), ABACUS (Helgaker, T.; Jensen, H.J.Aa.; Jorgensen, P.; Olsen, J.; Taylor, P. R.). Brillouin-Wigner perturbation theory was implement by Pittner, J.