X-ray crystal structures, molecular mechanics and quantum chemical calculations, and calculations of the nonlinear optical polarizabilities in the series of …
…, DM Sammeth, EV Sevostianova, TV Timofeeva
文献索引：Antipin, Mikhail Yu.; Nesterov, Vladimir N.; Jiang, Shan; Borbulevych, Oleg Ya.; Sammeth, David M.; Sevostianova, Ekateriva V.; Timofeeva, Tatiana V. Journal of Molecular Structure, 2003 , vol. 650, # 1-3 p. 1 - 20
The molecular and crystal structure of a series of potential non-linear optical (NLO) compounds—o-, m-and p-halogen-substituted derivatives of dicyanovinylbenzene, has been studied. The molecular geometry was investigated with an X-ray diffraction analysis and discussed along with results of the molecular mechanics (MM3) and ab initio quantum calculations (MP2 and DFT). The influence of the crystal packing on the molecular ...
