An ab initio study of solvent polarity and hydrogen bonding effects on the nitrogen NMR shieldings of N,N-dimethylacetamidine

Magnetic Resonance in Chemistry

Volumn 40, Issue 12, 2002, Pages 781-785

  Manalo, Marlon N ^a   De Dios, Angel C ^a  

^a GEORGETOWN UNIVERSITY   (United States)

Author keywords

15N; ab initio calculations; Amidines; CSGT; Hydrogen bonding; Nitrogen chemical shifts; Nitrogen shieldings; NMR; PCM; Solvent effects

Indexed keywords

CONTINUUM MECHANICS; DENSITY FUNCTIONAL THEORY; HYDROGEN; HYDROGEN BONDS; SHIELDING; SOLVENTS;

15N; AB INITIO CALCULATIONS; AMIDINE; CSGT; NITROGEN CHEMICAL SHIFT; NITROGEN SHIELDING; POLARIZABLE CONTINUUM MODEL; SOLVENT EFFECTS; SOLVENT POLARITY; SUPER MOLECULES;

NITROGEN;

ACETAMIDINE DERIVATIVE; HYDROGEN; N,N DIMETHYLACETAMIDINE; NITROGEN; SOLVENT; UNCLASSIFIED DRUG; WATER;

AB INITIO CALCULATION; ARTICLE; CHEMICAL MODEL; DENSITY; GEOMETRY; HYDROGEN BOND; MATHEMATICAL ANALYSIS; MOLECULE; NUCLEAR MAGNETIC RESONANCE; POLARIZATION; PROTON TRANSPORT; SOLUTE; SOLVENT EFFECT; THEORETICAL STUDY;

EID: 0142087939     PISSN: 07491581     EISSN: None     Source Type: Journal    
DOI: 10.1002/mrc.1095     Document Type: Article

References (24)

1. Miertus S, Scrocco E, Tomasi. J. Chem. Phys. 1981; 55: 117.
2. Miertus S, Tomasi. J. Chem. Phys. 1982; 65: 239.
3. Olivares del Valle FJ, Aguilar MA, Tolosa S. J. Mol. Struct.: THEOCHEM 1993; 279: 223.
4. Rivail J-L, Rinaldi D. In Computational Chemistry: Review of Current Trends, Leszczynski J (ed.). World Scientific: New York, 1995; 139.
5. Cammi R, Cossi M, Tomasi J. J. Chem. Phys. 1996; 104: 4611.
6. Cammi R, Mennucci B. J. Chem. Phys. 1999; 110: 9877.
7. Cramer CJ, Truhlar DG. Chem. Rev. 1999; 99: 2161.
8. Cammi R, Tomasi J. J. Comp. Chem. 1995; 16: 1449.
9. Cossi M, Barone V, Cammi R, Tomasi J. Chem. Phys. Lett. 1996; 255: 327.
10. Cancès E, Mennucci B, Tomasi J. J. Chem. Phys. 1997; 107: 3032.
11. Mennucci B, Cancès E, Tomasi J. J. Phys. Chem B 1997; 101: 10 506.
12. Tomasi J, Cammi R, Mennucci B. Int. J. Quantum Chem. 1999; 75: 783.
13. Manalo MN, de Dios AC, Cammi R. J. Phys. Chem. A 2000; 104: 9600.
14. Mennucci B. J. Am. Chem. Soc. 2002; 124: 1506.
15. Kamlet MJ, Abboud JLM, Taft RW. Prog. Phys. Org. Chem. 1981; 13: 485.
16. Witanowski M, Sicinska W, Biernat S, Webb GA. J. Magn. Reson. 1991; 91: 289.
17. Witanowski M, Sicinska W, Biedrzycka Z, Webb GA. Magn. Reson. Chem. 2000; 38: 177.
18. Witanowski M, Biedrzycka Z, Grabowski Z. Magn. Reson. Chem. 2000; 38: 580 and references cited therein.
19. Becke AD. J. Chem. Phys. 1993; 98: 5648.
20. Lee C, Yang W, Parr RG. Phys. Rev. B 1988; 37: 785.
21. Frisch MJ, Trucks GW, Schlegel HB, Gill PMW, Johnson BG, Robb MA, Cheeseman JP, Keith T, Petersson GA, Montgomery JA, Raghavachari K, Al-Laham MA, Zakrzewski VG, Ortiz JV, Foreman JB, Cioslowski J, Stefanov BB, Nanayakkara A, Challacombe M, Peng CY, Ayala PY, Chen W, Wong MW, Andres JL, Replogle ES, Gomperts R, Martin RL, Fox DJ, Binkley JS, Defrees DJ, Baker J, Stewart JP, Head-Gordon M, Gonzalez C, Pople JA. Gaussian 94. Gaussian, Inc., Pittsburgh, PA, 1995.
22. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA, Stratmann Jr RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Baboul AG, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Gonzalez C, Challacombe M, Gill PMW, Johnson BG, Chen W, Wong MW, Andres JL, Head-Gordon M, Replogle ES, Pople JA. Gaussian 98. Gaussian, Inc., Pittsburgh, PA, 1998.
23. Keith TA, Bader RFW. Chem. Phys. Lett. 1993; 210: 223.
24. Cammi R. J. Chem. Phys. 1998; 109: 3185.