Comparative analysis of effective atomic charges in the N-methylmorpholine-N-oxide molecule

N. P. Novoselov1, Е. S. Sashina1, A. P. Kuznetsova2, В. Е. Петренко2
1State University of Technology and Design, Bol’shaya Morskaya ul. 18, St. Petersburg, 191065, Russia
2Institute of Chemistry of Solutions, Russian Academy of Sciences, ul. Akademicheskaya 1, Ivanovo, 153045, Russia

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D. L. Johnson, U.S. Patent No. 3447939 (1969).

B. Philipp, Polym. News 22(9), 319 (1997).

H. Chanzy, A. Peguy, S. Chaunis, and P. Monric, Tappi J. 63(2), 105 (1980).

V. P. Bulychev and N. D. Sokolov, in Hydrogen Bond (Nauka, Moscow, 1981) [in Russian].

N. F. Stepanov, Sorosovskii Obrazovatel’nyi Zh. 7(2), 28 (2001).

K. B. Yatsimirskii and V. K. Yatsimirskii, Chemical Bond (Vishcha Shkola, Minsk, 1975).

N. G. Tsygankova, O. N. Bubel’, D. D. Grinshpan, and F. N. Kaputskii, Vestsi Akad. Nauk Bel. SSR, Ser. Khim. Nauk, No. 5, 35 (1988).

A. V. Yakimanskii, A. M. Bochek, V. A. Zubkov, and G. A. Petropavlovskii, Zh. Prikl. Khim., No. 3, 622 (1991).

N. P. Novoselov, V. M. Tret’yak, E. V. Sinel’nikov, and E. S. Sashina, Zh. Obshch. Khim. 67(4), 463 (1997) [Russ. J. Gen. Chem. 67 (4), (1997)].

N. P. Novoselov, A. V. Bandura, V. M. Tret’yak, et al., Zh. Fiz. Khim. 72(7), 1207 (1998) [Russ. J. Phys. Chem. 72 (7), 1087 (1998)].

K. M. Kast, S. Reiling, and J. Brickmann, J. Mol. Struct. 453(1), 169 (1998).

M. Dewar and W. J. Thiel, J. Am. Chem. Soc. 99(15), 4899 (1977).

R. S. Mulliken, J. Chem. Phys. 23(10), 1833 (1955).

B. H. Besler, K. M. Merz, Jr., and P. A. Kollman, J. Comput. Chem. 11(3), 431 (1990).

U. C. Singh and P. A. Kollman, J. Comput. Chem. 5(1), 129 (1984).

M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., Gaussian 98 (Gaussian Inc., Pittsburg, PA, 1998).