TY - JOUR
T1 - A theoretical study on N,N′-disalicylidene-p-phenylenediamine (BSP) for the multi-component material design
AU - Zhang, Yong
AU - Lu, Zu Hong
PY - 1999/1/25
Y1 - 1999/1/25
N2 - Tautomers of the N-salicylideneaniline derivatives with two hydrogen bonds were investigated from the viewpoint of the multicomponent material design. Optimized geometries are close to the experimental data. The charge populations are obtained by the succeeding configuration interaction (CI) calculation. Both theoretical and experimental results of the structures obey our proposed additivity law for properties with accuracy of above 98%. During the tautomerization, it has been found that geometries of atoms beyond the variation center (H11, N, C7, C1, C2 and O) generally alter within 4%. The farther the atom from the center, the smaller the change is. The additivity of the charge density is a little inferior. For different molecules, most atoms basically follow the additivity. The additivity of the ground state charge density during the tautomerization is more favorable. In fact, charge densities of most atoms in the unchanged part are only affected by less than 3%. The charge density of N is really an important factor for its chromatic nature as proposed by others. Its neighbor C7 is also important. It has been suggested that the direction of the electron flow is probably along C10-C9-C8-N-C7-C1-C 6-C5-C4-C3-C2-O, which can maintain the largest conjugation effect. Other properties including the excitation wave-length and dipole moment, and nonlinear optical properties of BSP have the qualitative additivity. Some properties can be ameliorated through the configuration modulation. The additivity law may sometimes promise the probability for the prediction of unknown properties of supermolecules on the basis of knowing components.
AB - Tautomers of the N-salicylideneaniline derivatives with two hydrogen bonds were investigated from the viewpoint of the multicomponent material design. Optimized geometries are close to the experimental data. The charge populations are obtained by the succeeding configuration interaction (CI) calculation. Both theoretical and experimental results of the structures obey our proposed additivity law for properties with accuracy of above 98%. During the tautomerization, it has been found that geometries of atoms beyond the variation center (H11, N, C7, C1, C2 and O) generally alter within 4%. The farther the atom from the center, the smaller the change is. The additivity of the charge density is a little inferior. For different molecules, most atoms basically follow the additivity. The additivity of the ground state charge density during the tautomerization is more favorable. In fact, charge densities of most atoms in the unchanged part are only affected by less than 3%. The charge density of N is really an important factor for its chromatic nature as proposed by others. Its neighbor C7 is also important. It has been suggested that the direction of the electron flow is probably along C10-C9-C8-N-C7-C1-C 6-C5-C4-C3-C2-O, which can maintain the largest conjugation effect. Other properties including the excitation wave-length and dipole moment, and nonlinear optical properties of BSP have the qualitative additivity. Some properties can be ameliorated through the configuration modulation. The additivity law may sometimes promise the probability for the prediction of unknown properties of supermolecules on the basis of knowing components.
KW - Additivity
KW - Material design
KW - NLO
KW - Quantum chemistry
KW - Tautomerization
UR - http://www.scopus.com/inward/record.url?scp=0032662169&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0032662169&partnerID=8YFLogxK
U2 - 10.1016/S0254-0584(98)00236-3
DO - 10.1016/S0254-0584(98)00236-3
M3 - Article
AN - SCOPUS:0032662169
SN - 0254-0584
VL - 57
SP - 253
EP - 259
JO - Materials Chemistry and Physics
JF - Materials Chemistry and Physics
IS - 3
ER -