Molecularly imprinted polymers for detection of explosives: Computational study on molecular interactions of 2,6-dinitrotoluene and methacrylic acid complex

Structural Chemistry

Volumn 21, Issue 6, 2010, Pages 1171-1184

  Saloni, Julia ^a   Dasary, Samuel S R ^a   Anjaneyulu, Yerramilli ^a   Yu, Hongtao ^a   Hill Jr , Glake ^a  

^a JACKSON STATE UNIVERSITY   (United States)

Author keywords

2,6 Dinitrotoluene; Intermolecular interactions; IR spectra; Methacrylic acid; Molecularly imprinted polymers

Indexed keywords

EID: 78650308567     PISSN: 10400400     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11224-010-9657-z     Document Type: Article

References (22)

1. Binet C, Ferrere S, Lattes A, Laurent E, Marty JD, Mauzac M, Mingotaud AF, Palaprat G, Weyland M (2007) Anal Chim Acta 591(1):1-6
2. Zachariadis GA, Rosenberg E (2009) J Chromatogr B 877:1140
3. Alizadeh T, Zare M, Ganjali MR, Norouzi P, Tavana B (2010) Biosens Bioelectron 25:1166
4. Cormack PAG, Elorza AZ (2004) J Chromatogr B 804:173
5. Bunte G, Hurttlen J, Pontius H, Hartlieb K, Krause H (2007) Anal Chim Acta 591:49-56
6. Parr RG, Yang W (1994) Density-functional theory of atoms and molecules. Oxford University Press, New York
7. Becke D (1993) J Chem Phys 98:5648
8. Vosko SS, Wilk L, Nusiar M (1980) Can J Phys 58(8):1200-1211
9. Lee C, Yang W, Parr RG (1988) Phys Rev B 37:785-789
10. Møller C, Plesset MS (1934) Phys Rev 46:618
11. Ditchfield R, Hehre WJ, Pople JA (1971) J Chem Phys 54:724
12. Reed AE, Weinstock RB, Weinhold F (1985) J Chem Phys 83:735
13. Sokalski WA, Roszak S, Pecul K (1988) Chem Phys Lett 153:153
14. Simon S, Duran M, Dannenberg JJ (1996) J Chem Phys 105:11024
15. Boys SF, Bernardi F (1970) Mol Phys 19:553
16. Varetto U, MOLEKEL Version5.3, Swiss National Supercomputing Centre, Manno, Switzerland
17. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA. Jr, Vreven T, Kudin 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, Adamo C, Jaramillo 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, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham M A, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA. (2004) Gaussian 03, revision C 02, Pittsburgh
18. Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su S, Windus TL (1993) The general atomic and molecular electronic structure system. J Comp Chem 14:1347
19. Góra RW (1998-2003) EDS v2.1.2 package, Wroclaw, Jackson
20. Ramos CM, Alzate LF, Hernandez NM, Hernandez SP, Mina N (2006) J Mol Struct: THEOCHEM 769(1):69
21. Badawi HM, Al-Khaldi MAA, Al-Abbad SSA, Al-Sunaidi AHA (2007) Spectrochim Acta A 68:0432
22. Simon S, Bertran J, Sodupe M (2001) J Phys Chem A 105:4359