Molecular electrostatics for exploring hydration patterns of molecules: 2 - Formamide

Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry

Volumn 39, Issue 1-3, 2000, Pages 50-59

  Gadre, Shridhar R ^a   Kulkarni, Anant D ^a  

^a UNIVERSITY OF PUNE   (India)

Author keywords

[No Author keywords available]

Indexed keywords

FORMAMIDE;

ARTICLE; CALCULATION; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; ELECTRICITY; HYDRATION; MOLECULAR DYNAMICS; MOLECULAR INTERACTION;

EID: 0343434709     PISSN: 03764710     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (29)

1. Lehn M, Nobel lectures in chemistry, edited by Bo G Malström (World Scientific, Singapore) 1992.
2. Kryachko E S, Int J quant Chem, 70 (1998) 831.
3. Latajka Z & Lundell J, J phys Chem A, 101 27 (1997) 5004.
4. Tsurusawa T & Iwata S, J phys Chem A, 103 (1999) 6134.
5. Buckingham A D & Fowler P W, Can J Chem, 63 (1985) 2011.
6. Alhambra C, Luque F J & Orozco M, J phys Chem, 99 (1995) 3084.
7. Dykstra C E, J Am chem Soc, 111(1989) 6168.
8. Chen W & Gordon M S, J chem Phys, 105 (1996) 11081.
9. GAMESS, Schmidt M W, Baldridge K K, Boatz J A, Elbert S T, Gordon M S, Jensen J J, Koseki S, Matsunaga N, Nguyen K A, Su S, Windus T L, Dupuis M & Montgomery J A, J comp Chem, 14 (1993) 1347.
10. Tomasi J, Mennucci B & Cammy M in Molecular electrostatic potentials: concepts and applications , edited by J S Murray & K D Sen. (Elsevier, Amsterdam) 1996,1.
11. (a) Gadre S R, Bhadane P K, Pundlik S S & Pingale S S in Molecular electrostatic potentials: concepts and applications, edited by J S Murray & K D Sen (Elsevier, Amsterdam) 1996, 219;
12. (b) Pundlik SS, Development of an electrostatic (EPIC) model for weak intermolecular complexation, Ph.D. Thesis, University of Pune, 1998.
13. Pingale S S, Gadre S R & Bartolotti L J, J phys Chem A, 102 (1998) 9987. This work may be considered as the part-I of this series.
14. Gadre S R & Bhadane P K, J phys Chem A, 103 (1999) 3512.
15. Krug J P, Popelier J P A & Bader R F W, J phys Chem, 96 (1992) 7604.
16. Scheiner S & Wang L, J Am chem Soc, 115 (1993) 1959.
17. Beveridge D L, Marchese F T & Mehrotra P K, J phys Chem, 88 (1984) 5692.
18. (a) Dickinson J A, Hockridge M R, Robertson E G & Simons J P, J phys Chem A; 103 (1999) 6938;
19. (b) Chalmet S & Ruiz-Lopez M F, J chem Phys, 111 (1999) 1117.
20. Gadre S R, Kulkarni S A, Shrivastava I H & Suresh C H, Chem Phys Lett, 239 (1995) 273 and the references therein.
21. (a) UNIMOL the package developed by Gadre and co-workers;
22. For an earlier parallel package see Shirsat R N, Limaye A C & Gadre S R, J comp Chem, 14 (1993) 445
23. & Limaye A C & Gadre S R, J chem Phys, 100 (1994) 1303;
24. (b) UNIPROP the package, Bapat S V, Shirsat R N & Gadre S R, Chem Phys Lett, 200 (1992) 373.
25. Chipot C, GRID The FORTRAN program for fitting charges to MESP and fields (University de Nancy I:France) 1992.
26. Gaussian 94, Revision B.3, Frisch M J, Trucks G W, Schlegel H B, Gill P M W, Johnson B G, Robb M A, Cheeseman J R, Keith T, Petersson G A, Montgomery JA, Raghavachari K, Al-Laham M A, Zakrzewski V G, Ortiz J V, Foresman J B, Peng C Y, Ayala P Y, Chen W, Wong M W, Andres J L, Replogle E S, Gomperts R, Martin R L, Fox D J, Binkley J S; Defrees D J, Baker J, Stewart, J J P, Head-Gordon, M, Gonzalez C & Pople J A, Gaussian, Inc., Pittsburgh P A, 1995.
27. Kulkarni S A, Chem Phys Lett, 254 (1996) 268
28. UNIVIS: graphics visualization package by Limaye A C, Inamdar P V, Dattawadkar S M & Gadre S R, J mol Graph, 14 (1996) 19.
29. Boys S F & Bernardi F, Mol Phys, 19 (1970) 553.