Calculations of hyperfine coupling constant of the TMPD molecule

Open access

Calculations of hyperfine coupling constant of the TMPD molecule

The calculations of the hyperfine coupling constants (HFCC) of tetramethyl-p-Phenylenediamine (TMPD) are presented. Several DFT functionals are employed and the results are compared with the UHF and MP2 level of theory. Sensitivity of HFCC to the choice of the basis set is investigated. Impact of the different conformers of TMPD and the equivalence of methyl group hydrogens on the HFCC values is considered. The solvent effects are introduced via polarizable continuum model and compared with in vacuo calculations. Last but not least, molecular dynamics is employed to include the solvent molecules as well as the dynamics explicitly, accounting similar conditions comparing to the liquid phase EPR experiment.

Adamo C, Barone V (1999) J. Chem. Phys. 110: 6158.

Alder BJ, Wainwright TE (1957) J. Chem. Phys. 27: 1208.

Barone V Recent Advances in Density Functional Methods, Part I, Ed. D. P. Chong (World Scientific Publ. Co., Singapore, 1996).

Barone V, Cossi M (1998) J. Phys. Chem. A 102: 1995.

Becke AD (1988) Phys. Rev. A 38: 3098.

Binkley JS, Pople JA, Hehre WJ (1980) J. Am. Chem. Soc. 102: 939.

Bylaska EJ, de Jong WA, Govind N, Kowalski K, Straatsma TP, Valiev M, Van Dam HJJ, Wang D, Apra E, Windus TL, Hammond J, Autschbach J, Nichols P, Hirata S, Hackler MT, Zhao Y, Fan PD, Harrison RJ, Dupuis M, Smith DMA, Nieplocha J, Tipparaju V, Krishnan M, Vazquez-Mayagoitia A, Jensen L, Swart M, Wu Q, Van Voorhis T, Auer AA, Nooijen M, Crosby LD, Brown E, Cisneros G, Fann GI, Fruchtl H, Garza J, Hirao K, Kendall R, Nichols JA, Tsemekhman K, Wolinski K, Anchell J, Bernholdt D, Borowski P, Clark T, Clerc D, Dachsel H, Deegan M, Dyall K, Elwood D, Glendening E, Gutowski M, Hess A, Jaffe J, Johnson B, Ju J, Kobayashi R, Kutteh R, Lin Z, Littlefield R, Long X, Meng B, Nakajima T, Niu S, Pollack L, Rosing M, Sandrone G, Stave M, Taylor H, Thomas G, van Lenthe J, Wong A, Zhang Z, "NWChem, A Computational Chemistry Package for Parallel Computers, Version 6.0" (2010), Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA.

Dunning TH (1989) J. Chem. Phys. 90: 1007.

Fermi E (1930) Z. Phys. 60: 320.

Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA, Vreven Jr. 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 MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA, Gaussian, Inc., Wallingford CT, 2004.

Grampp G, Kelterer AM, Landgraf S, Sacher M, Niethammer D, Telo JP, Dias RMB, Vieira AJSC (2005) Monatshefte fur Chemie 136: 519-536.

Hehre WJ, Ditchfield R, Pople JA (1972) J. Chem. Phys. 56: 2257.

Kim K, Jordan KD (1994) J. Phys. Chem. 98: 10089.

Krishnan R, Binkley JS, Seeger R, Pople JA (1980) J. Chem. Phys. 72: 650.

Lee C, Yang W, Parr RG (1988) Phys. Rev. B 37: 785.

Miertus S, Scrocco E, Tomasi J (1981) Chem. Phys. 55: 117.

Moller C, Plesset MS (1934) Phys. Rev. 46: 618.

Parr RG, Yang W, Density-functional theory of atoms and molecules, Oxford Univ. Press, Oxford, 1989.

Perdew JP, Burke K, Ernzerhof M (1996) Phys. Rev. Lett. 77: 3865.

Rimarčík J, Punyain K, Lukeš V, Klein E, Dvoranová D, Kelterer AM, Milata V, Lietava J, Brezová V (2011) J. Mol. Struct. 994: 61.

Rimarčík J, Punyain K, Lukeš V, Klein E, Kelterer AM, Milata V, Brezová V (2010) ACS 3: 20

Stephens PJ, Devlin FJ, Chabalowski CF, Frisch MJ (1994) J. Phys. Chem. 98: 11623.

Zhao Y, Truhlar DG (2006) J. Chem. Phys. 125: 194101.

Acta Chimica Slovaca

The Journal of Slovak University of Technology in Bratislava

Journal Information

Metrics

All Time Past Year Past 30 Days
Abstract Views 0 0 0
Full Text Views 192 151 17
PDF Downloads 57 51 8