Blue shifts vs red shifts in σ-hole bonding

Journal of Molecular Modeling

Volumn 14, Issue 8, 2008, Pages 699-704

  Murray, Jane S ^a,b   Concha, Monica C ^a   Lane, Pat ^a   Hobza, Pavel ^c   Politzer, Peter ^b  

^a UNIVERSITY OF NEW ORLEANS   (United States)

^b CLEVELAND STATE UNIVERSITY   (United States)

^c INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

Author keywords

hole bonding; Blue shifting; Electrostatic potentials; Hydrogen bonding; Noncovalent interactions; Permanent and induced dipole moments; Red shifting

Indexed keywords

CHEMICAL BOND; CHEMICAL MODIFICATION; CHEMICAL REACTION; COMPLEX FORMATION; CONFERENCE PAPER; COVALENT BOND; DIPOLE; ELECTRIC POTENTIAL; HALOGENATION; HYDROGEN BOND; MATHEMATICAL COMPUTING; MOLECULAR INTERACTION; MOLECULAR MODEL; PHYSICAL CHEMISTRY; PRIORITY JOURNAL; SIGMA HOLE BOND; VIBRATION;

COMPUTER SIMULATION; ELECTROSTATICS; ELEMENTS; HYDROGEN BONDING; MATHEMATICAL COMPUTING; MODELS, CHEMICAL;

EID: 47249107330     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-008-0307-y     Document Type: Conference Paper

References (53)

1. Allerhand A, Schleyer PvR (1963) J Am Chem Soc 85:1715
2. Scheiner S (1997) Hydrogen bonding. A theoretical perspective. Oxford University Press, Oxford, UK
3. Desiraju GR, Steiner T (1999) The weak hydrogen bond in structural chemistry and biology. Oxford University Press, Oxford, UK
4. Kryachko ES (2006) Hydrogen bonding-new insights. In: Grabowski SJ (ed), Springer, Dordrecht, The Netherlands, Ch. 8:293-336
5. Maes G, Smets J, Adamowicz L, McCarthy W, VanBael MK, Houben L, Schoone K (1997) J Mol Struct 410-411:315-322
6. Smets J, McCarthy W, Maes G, Adamowicz L (1999) J Mol Struct 476:27-43
7. Hobza P, Havlas Z (2000) Chem Rev 100:4253-4264
8. Li X, Liu L, Schlegel HB (2002) J Am Chem Soc 124:9639-9647
9. Mrázková E, Hobza P (2003) J Phys Chem A 107:1032-1039
10. Alabugin IV, Manoharan M, Peabody S, Weinhold F (2003) J Am Chem Soc 125:5973-5987
11. Scheiner S, Kar T (2002) J Phys Chem A 106:1784-1789
12. Parish CA, Dykstra CE (1993) J Phys Chem 97:9374-9379
13. Masunov A, Dannenberg JJ, Contreras RH (2001) J Phys Chem A 105:4737-4740
14. Delanoye SN, Herrebout WA, van der Veken BJ (2002) J Am Chem Soc 124:7490-7498
15. Hermansson K (2002) J Phys Chem A 106:4695-4702
16. Qian W, Krimm S (2002) J Phys Chem A 106:6628-6636
17. Hobza P, Havlas Z (1999) Chem Phys Lett 303:447-452
18. Politzer P, Murray JS, Lane P (2007) Int J Quantum Chem 107:3046-3052
19. Wang W, Wang N-B, Zheng W, Tian A (2004) J Phys Chem A 108:1799-1805
20. Riley KE, Hobza P (2008) J Chem Theor Comput 4:232
21. Clark T, Hennemann M, Murray JS, Politzer P (2007) J Mol Model 13:291-296
22. Brinck T, Murray JS, Politzer P (1992) Int J Quantum Chem, Quantum Biol Symp 19:57-64
23. Murray JS, Paulsen K, Politzer P (1994) Proc Indian Acad Sci (Chem Sci) 106:267-275
24. Auffinger P, Hays FA, Westhof E, Shing Ho P (2004) Proc Nat Acad Sci 101:16789-16794
25. Politzer P, Lane P, Concha MC, Ma Y, Murray JS (2007) J Mol Model 13:305-311
26. Murray JS, Lane P, Clark T, Politzer P (2007) J Mol Model 13:1033-1038
27. Murray JS, Lane P, Politzer P (2007) Int J Quantum Chem 107:2286-2292
28. Clark T, Murray JS, Lane P, Politzer P, J Mol Model, in press
29. Politzer P, Murray JS, Concha MC, J Mol Model, in press
30. Dumas J-M, Peurichard H, Gomel MJ (1978) Chem Res (S) 54-57
31. Di Paolo T, Sandorfy C (1974) Chem Phys Lett 26:466-469
32. Di Paolo T, Sandorfy C (1974) Can J Chem 52:3612-3622
33. Rosenfield Jr RE, Parthasarathy R, Dunitz JD (1977) J Am Chem Soc 99:4860-4862
34. Guru Row TN, Parthasarathy R (1981) J Am Chem Soc 103:477-479
35. Murray-Rust P, Motherwell WDS (1979) J Am Chem Soc 101:4374-4376
36. Murray-Rust P, Stallings WC, Monti CT, Preston RK, Glusker JP (1983) J Am Chem Soc 105:3206-3214
37. Ramasubbu N, Parthasarathy R, Murray-Rust P (1986) J Am Chem Soc 108:4308-4314
38. Lommerse JPM, Stone AJ, Taylor R, Allen FH (1996) J Am Chem Soc 118:3108-3116
39. Valerio G, Raos G, Meille SV, Metrangolo P, Resnati G (2000) J Phys Chem A 104:1617-1620
40. Romaniello P, Lelj F (2002) J Phys Chem A 106:9114-9119
41. Iwaoka M, Komatsu H, Katsuda,T, Tomoda S (2002) J Am Chem Soc 124:1902, and papers cited
42. Cozzolino AF, Vargas-Baca I, Mansour S, Mahmoudkhani AH (2005) J Am Chem Soc 127:3184-3190
43. Bleiholder C, Werz DB, Köppel H, Gleiter R (2006) J Am Chem Soc 128:2666-2674
44. Corradi E, Meille SV, Messina MT, Metrangolo P, Resnati G (2000) Angew Chem Int Ed 39:1782-1786
45. Metrangolo P, Neukirsch H, Pilati T, Resnati G (2005) Acc Chem Res 38:386-395
46. Metrangolo P, Resnati G, Pilati T, Liantonio R, Meyer F (2007) J Polymer Sci A 45:1-15
47. Bader RFW, Carroll MT, Cheeseman JR, Chang C (1987) J Am Chem Soc 109:7968-7979
48. Stewart RF (1972) J Chem Phys 57:1664-1668
49. Chemical applications of atomic and molecular electrostatic potentials (1981) Politzer P, Truhlar DG (eds) Plenum Press, New York
50. Grimme S (2006) J Comput Chem 27:1787-1799
51. Frisch MJ, Trucks GW, Schlegel HB, Scusceria GE, Robb MA, Cheeseman JR, Montgomery Jr JA, Vreven T, Kuden KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Bakken V, Adamo C, Jaramilo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Ciolowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PM, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2004) Gaussian 03, Revision C. 02. Gaussian. Inc, Wallingford CT
52. Sjoberg P, Brinck T (1992) HardSurf program
53. Bondi T (1964) J Phys Chem 68:441-451