DFT Studies on Electronic Spectra and Nonlinear Optical Properties of Symmetric Squaraine Derivatives Linked with Borazine

Abstract

Abstract: The geometrical structures of symmetric 2,4-squaraine compounds have been optimized by using DFT-B3LYP/6-31G(d). On the basis of them, electronic absorption spectra of the compounds were investigated with TD-DFT and second-order hyperpolarizability γ were calculated by means of finite field (FF) method by introducing an external electronic filed. It is shown from the calculation that the borazine is a donor, different from benzene. Charge population, FMO and NLO properties change distinctly with change of the the atom linked to squaraine. To increase the γ value of a donor group, the atom linked to other group must be Natom. The best value of γ in the symmetric squaraine derivatives linked with borazine can reach 2.3808×10^-24C·m.

Key words: Squaraine, Borazine, Nonlinear optical properties, Density functional theory, Finite field

CLC Number:

O641

TrendMD:

YUE Shu-Mei, TAN Ke, ZHANG Min, LAN Ya-Qian, SU Zhong-Min. DFT Studies on Electronic Spectra and Nonlinear Optical Properties of Symmetric Squaraine Derivatives Linked with Borazine[J]. Chem. J. Chinese Universities, 2003, 24(12): 2231.

References

[1] Varanasi P.R.,Jen A.K.Y.,Chandrasekhar J.et al..J.Am.Chem.Soc.[J],1996,118:12 443—12 448 [2] Barlow S.,Bunting H.E.,Ringham C.et al..J.Am.Chem.Soc.[J],1999,121:3 715—3 723 [3] Su Z.M.,Hu L.H.,Qiu Y.Q.et al..Synth.Met.[J],2001,119:577—578 [4] K AN Yu-He(阚玉和),S U Zhong-Min(苏忠民),SU N Shi-Ling(孙世玲)et al..Chem.J.Chinese Universities(高等学校化学学报)[J],2002,23(3):444—447 [5] Cundari T.R.,Kurtz H.A.,Zhou T..J.Phys.Chem.A[J],2000,104:4 711—4 717 [6] Su Z.M.,Wang X.J.,Huang Z.H.et al..Synth.Met.[J],2001,119:583—584 [7] Cadierno V.,Conejero S.,Gamasa M.P.et al..Organomet allics[J],1999,18:582—597 [8] SU Zhong-Min(苏忠民),SU N Shi-Ling(孙世玲),DU A N Hong-Xia(段红霞)et al..J.Molecular Science(分子科学学报)[J],2001,17(1):27—34 [9] SU N Shi-Ling(孙世玲),S U Zhong-Min(苏忠民),K A N Yu-He(阚玉和)et al..Chem.J.Chinese Universities(高等学校化学学报)[J],2002,23(1):105—108 [10] Yang M.L.,Jiang Y.S..Chem.Phys.[J],2001,274:121—130 [11] Yang M.L.,Li S.H.,Ma J.et al..Chem.Phys.Letter[J],2002,354:316—323 [12] Dekhtyar M.L.,Tolmachev A.I..Dyesand Pigments[J],1999,41:159—166 [13] Li X.H.,Zhang B.W.,Cao Y..Dyesand Pigments[J],2000,45:209—217 [14] Dekhtyar M.L.,Rozenbaum V.M.,Lin S.H..J.Mol.Struct.(Theochem.)[J],1999,587:263—267 [15] Zhang M.,Su Z.M.,Qiu Y.Q.et al..Synth.Met.[J],2003,137:1 525—1 526 [16] Turker L.,Erkoc S..J.Mol.Struct.(Theochem.)[J],2002,578:65—69 [17] Erkoc S..J.Mol.Struct.(Theochem.)[J],2001,540:153—156 [18] Bredas J.L.,Adant C.,Tackx P.et al..Chem.Rev.[J],1994,94:243—276 [19] Albert I.D.L.,Marks T.J.,Ratner M.A.et al..J.Am.Chem.Soc.[J],1997,119:6 575—6 582 [20] SU Zhong-Min(苏忠民),FENG Ji-Kang(封继康),REN Ai-Min(任爱民)et al..Chem.J.Chinese Universities(高等学校化学学报)[J],2000,21(4):590—595 [21] Tran K.,Scott G.W.,Funk D.J.et al..J.Phys.Chem.[J],1996,100:11 863—11 869