ETS-NOCV description of σ-hole bonding

Journal of Molecular Modeling

Volumn 19, Issue 7, 2013, Pages 2747-2758

  Dyduch, Karol ^a   Mitoraj, Mariusz P ^a   Michalak, Artur ^a  

^a JAGIELLONIAN UNIVERSITY   (Poland)

Author keywords

ETS NOCV; Halogen bonding; Sigma hole bonding

Indexed keywords

AMMONIA; CARBON; FLUORINE; HALOGEN; HYDROGEN;

ANALYSIS; CHEMICAL BINDING; CONFERENCE PAPER; COVALENT BOND; DENSITY FUNCTIONAL THEORY; EXTENDED TRASITION STATE NATURAL ORBITALS FOR CHEMICAL VALENCE ANALYSIS; POLARIZATION; PRIORITY JOURNAL; SIGMA HOLE BONDING;

AMMONIA; ELECTRONS; GERMANIUM; HALOGENS; HYDROGEN; MODELS, MOLECULAR; STATIC ELECTRICITY; THERMODYNAMICS;

EID: 84879781712     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-012-1591-0     Document Type: Conference Paper

References (56)

1. Politzer P, Lane P, Concha MC, Ma Y, Murray JS (2007) J Mol Model 13:305-311
2. Legon AC (2008) In: Metrangolo P, Resnati G (eds) Halogen bonding fundamentals and applications. Springer, Berlin, pp 17-64
3. Politzer P, Murray JS, Clark T (2010) Phys Chem Chem Phys 12:7748-7757
4. Legon AC (2010) Phys Chem Chem Phys 12:7736-7747
5. ErdÑlyi M (2012) Chem Soc Rev 41:3547-3557
6. Brinck T, Murray JS, Politzer P (1992) Int J Quantum Chem. Quantum Biol Symp 19:57-64
7. Murray JS, Paulsen K (1994) Politzer P. Proc Indian Acad Sci (Chem Sci) 106:267-275
8. Auffinger P, Hays FA, Westhof E, Shing Ho P (2004) Proc Natl Acad Sci 101:16789-16794
9. Grabowski SJ (ed) (2006) Hydrogen bonding - new insights. Springer,Berlin
10. Grabowski S (2011) Chem Rev 111:2597-2625
11. Hassel O, Stromme KO (1958) Nature 182:1155-1156
12. Hassel O (1970) Science 170:497-502
13. Ramasubbu N, Parthasarathy R, Murrayrust P (1986) J Am Chem Soc 108:4308-4314
14. Metrangolo P, Meyer F, Pilati T, Resnati G, Terraneo G (2008) Angew Chem Int Ed 47:6114-6127
15. Bertania R, Sgarbossaa P, Venzob A, Lelj F, Amatic M, Resnatid G, Pilati T, Metrangolod P, Terraneod G (2010) Coord Chem Rev 254:677-695
16. Price SL, Stone AJ, Lucas J, Rowland RS, Thornley AE (1994) 116: 4910-4918
17. Lommerse JPM, Stone AJ, Taylor R, Allen FH (1996) 118:3108-3116
18. Clark T, Hennemann M, Murray JS, Politzer P (2007) J Mol Model 13:291-296
19. Politzer P, Murray JS, Concha MC (2008) J Mol Model 14:659-665
20. Murray JS, Concha MC, Lane P, Hobza P, Politzer P (2008) J Mol Model 14:699-704
21. Murray JS, Lane P, Politzer P (2008) Int J Quantum Chem 108:2770-2781
22. Murray JS, Lane P, Politzer P (2009) J Mol Model 15:723-729
23. Riley KE, Murray JS, Politzer P, Concha MC, Hobza P (2009) J Chem Theor Comput 5:155-163
24. Politzer P, Murray JS, Lane P, Concha MC (2009) Int J Quantum Chem 109:3773-3780
25. Murray JS, Lane P, Nieder A, Klapötke TM, Politzer P (2010) Theor Chem Acc 127:345-354
26. Politzer P, Murray JS, Macaveiu L (2010) J Mol Struct THEOCHEM 943:53-58
27. Politzer P, Murray JS, Bulat FA (2010) J Mol Model 16:1731-1742
28. Shields ZP, Murray JS, Politzer P (2010) Int J Quantum Chem 110:2823-2832
29. Murray JS, Riley KE, Politzer P, Clark T (2010) Aust J Chem 63:1598-1607
30. Murray JS, Concha MC, Politzer P (2011) J Mol Model 17:2151-2157
31. Metrangolo P, Murray JS, Pilati T, Politzer P, Resnati G, Terraneo G (2011) Crys Growth Des 11:4238-4246
32. Riley KE, Murray JS, Fanfrlík J, Řezáč J, Solá RJ, Concha MC, Ramos FM, Politzer P (2011) J Mol Model 17:3309-3318
33. Murray JS, Lane P, Clark T, Riley KE, Politzer P (2012) J Mol Model 18:541-548
34. Politzer P, Murray JS (2012) Theor Chem Acc 131:1-10
35. Del Bene JE, Alkorta I, Elguero J (2010) J Phys Chem A 114:12958-12962
36. Mitoraj M, Michalak A (2007) J Mol Model 13:347-355
37. Michalak A, Mitoraj M, Ziegler T (2008) J Phys Chem A 112(9):1933-1939
38. Ziegler T, Rauk A (1977) Theor Chim Acta 46:1-10
39. Mitoraj M, Michalak A, Ziegler T (2009) J Chem Theor Comput 5(4):962-975
40. Kurczab R, Mitoraj MP, Michalak A, Ziegler T (2010) J Phys Chem A 114:8581-8590
41. Mitoraj MP, Michalak A (2012) J Mol Model. doi: 10.1007/s00894-012-1474- 4.
42. te Velde G, Bickelhaupt FM, Baerends EJ, Fonseca Guerra C, van Gisbergen SJA, Snijders JG, Ziegler T (2001) J Comput Chem 22:931-967, and refs therein
43. Baerends EJ, Ellis DE, Ros P (1973) Chem Phys 2:41-541. Baerends EJ, Ros P (1973) Chem Phys 2:52-59
44. te Velde G, Baerends EJ (1992) J Comput Phys 99:84-98
45. Fonesca Geurra C, Visser O, Snijders JG, te Velde G, Baerends EJ (1995) In: Clementi E, Corongiu G (eds) Methods and techniques in computational chemistry METACC-9. STEF, Cagliari, pp 303-395
46. Becke A (1988) Phys Rev A 38:3098-3100
47. Perdew JP (1986) Phys Rev B 34:7406-7406
48. Grimme S, Anthony J, Ehrlich S, Krieg H (2010) J Chem Phys 132:154104-1-1154104-19. doi: 154104-1
49. Chen J, Martinez TJ (2007) Chem Phys Lett 438:315-320
50. Sokalski WA, Roszak SM (1991) J Mol Struct THEOCHEM 80:387-400
51. Visser O, Leyronnas P, van Zeist WJ, Lupki M (2008) ADF-GUI 2009.01, SCM, Amsterdam, The Netherlands, http://www.scm.com
52. Grabowski S (2011) J Phys Chem A 115:12340-12347
53. Riley KE, Hobza P (2008) J Chem Theor Comput 4:232-242
54. Hesselmann A (2011) J Phys Chem A 115(41):11321-11330
55. Riley KE, Murray JS, Fanfrlík J, Řezáč J, Solá RJ, Concha MC, Ramos FM, Politzer P (2012) J Mol Model. doi: 10.1007/s00894-012-1428-x
56. Hennemann MJ, Murray JS, Politzer P, Riley KE, Clark T (2012) J Mol Model 18:2461-2469