Repozytorium
Wyszukaj
Kolekcje
Inne
Molecular and crystal structures of N-methyl-N-nitro- 2-chloroaniline.
Autorzy
Rok wydania
2001
Czasopismo
Numer woluminu
46
Strony
389-393
DOI
10.1134/1.1376466
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The crystal structure of N-methyl-N-nitro-2-chloroaniline is determined by X-ray diffraction [a = 9.218(2) Å, b = 12.593(3) Å, c = 14.510(2) Å, space group Pbca, and Z = 8]. The structure is solved by the direct method and refined in the anisotropic approximation to R = 0.0377. All hydrogen atoms are localized. The structural parameters obtained agree with the data of the ab initio quantum-chemical B3LYP/6-31G** calculations. The data obtained are compared with those for N-methyl-N-nitro-4-chloroaniline. Conclusions on the interaction of the functional groups in the molecule are drawn.
Adres publiczny
https://doi.org/10.1134/1.1376466
Strona internetowa wydawcy
Podobne publikacje
Hybrid QM/QM simulations of photochemical reactions in the molecular crystal N-salicylidene-2-chloroaniline.
Kochman Michał Andrzej, Bil Andrzej, Morrison Carole A.
Dipole moment, molar Kerr constant, crystal and molecular structure of 3-chloro-Nmethyl-N-nitroaniline.
Prezhdo V. V., Bykova A. S., Głowiak Tadeusz, Prezhdo O. V., Daszkiewicz Z., Kyzioł J. B.
Molecular structure and electric properties of N-methyl-N-nitroaniline and its derivatives.
Prezhdo O. V., Bykova A. S., Prezhdo V. V., Koll Aleksander, Daszkiewicz Z.