Theoretical Study on the Second-order Nonlinear Optical Properties of Diaryl Ammonia(Boron)-π-carborane Ternary Compounds†

doi:10.7503/cjcu20170267

Abstract

Abstract:

The structures and second order nonlinear optical(NLO) properties of diaryl ammonia(boron)-π-twelve vertex carborane ternary compounds were studied using density functional theory(DFT) methods. The results show that the conjugated bridge length and diaryl ammonia(boron) of compounds have relatively small influence on their dipole moments. Along with the lengthening of the conjugate bridge and the increases of electronic space scope <R²>, polarizability and the first hyperpolarizability increase. From the analysises of electronic spectra and the corresponding molecular orbitals of compounds, it is found that the intramolecular charge transfers within these compounds occur mainly between diaryl ammonia(boron) and the π-bridge, while carborane has less contribution. In addition, the differences of the electron donating ability between diaryl ammonia and diaryl boron can adjust second-order NLO responses of these compounds.

Key words: Twelve vertex bis-substituted o-carborane, Diaryl ammonia(boron) compound, Density functional theory, Second-order nonlinear optical(NLO) property

CLC Number:

O641

TrendMD:

LI Rongrong, WANG Hongqiang, WANG Li, WU Juan, QIU Yongqing. Theoretical Study on the Second-order Nonlinear Optical Properties of Diaryl Ammonia(Boron)-π-carborane Ternary Compounds^†[J]. Chem. J. Chinese Universities, 2017, 38(10): 1796.

Figures/Tables 10

References 32

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Molecule	d(X1—C2)^a/nm	d(X1—C3)/nm	d(X1—C4)/nm	Bond order^b
a1	0.1411	0.1433	0.1423	3.32
a2	0.1417	0.1433	0.1421	3.33
a3	0.1417	0.1433	0.1421	3.39
b1	0.1574	0.1573	0.1566	3.09
b2	0.1569	0.1574	0.1569	3.14
b3	0.1568	0.1575	0.1569	3.11

Molecule	d(X1—C2)^a/nm	d(X1—C3)/nm	d(X1—C4)/nm	Bond order^b
a1	0.1411	0.1433	0.1423	3.32
a2	0.1417	0.1433	0.1421	3.33
a3	0.1417	0.1433	0.1421	3.39
b1	0.1574	0.1573	0.1566	3.09
b2	0.1569	0.1574	0.1569	3.14
b3	0.1568	0.1575	0.1569	3.11

Molecule	10³⁰μ_z/(C·m)	10³⁰μ_tot/(C·m)	α_xx/a.u.	α_yy/a.u.	α_zz/a.u.	α_s/a.u.
a1	30.244	30.247	593.003	659.277	798.637	683.639
a2	27.953	27.969	636.821	958.349	1060.950	885.373
a3	31.145	31.368	766.698	1112.12	1344.690	1074.503
b1	23.556	23.556	608.03	652.661	820.670	693.787
b2	23.533	23.540	613.338	939.325	1107.720	886.794
b3	23.389	23.403	758.154	1144.87	1335.170	1079.398

Molecule	10³⁰μ_z/(C·m)	10³⁰μ_tot/(C·m)	α_xx/a.u.	α_yy/a.u.	α_zz/a.u.	α_s/a.u.
a1	30.244	30.247	593.003	659.277	798.637	683.639
a2	27.953	27.969	636.821	958.349	1060.950	885.373
a3	31.145	31.368	766.698	1112.12	1344.690	1074.503
b1	23.556	23.556	608.03	652.661	820.670	693.787
b2	23.533	23.540	613.338	939.325	1107.720	886.794
b3	23.389	23.403	758.154	1144.87	1335.170	1079.398

Molecule	Functional	β_x/a.u.	β_y/a.u.	β_z/a.u.	β_tot/a.u.
a1	CAM-B3LYP	34.934	67.460	2806.541	2807.569
	PBE1PBE	37.627	81.899	4004.131	4005.145
a2	CAM-B3LYP	-110.557	-227.230	6979.229	6983.802
	PBE1PBE	-198.485	-408.042	12546.612	12554.815
a3	CAM-B3LYP	15.827	1160.808	9645.973	9715.581
	PBE1PBE	177.404	1956.430	18754.940	18857.541
b1	CAM-B3LYP	-0.960	-5.033	-134.365	134.463
	PBE1PBE	1.654	14.345	-105.869	106.849
b2	CAM-B3LYP	27.719	-3.075	-1262.129	1262.437
	PBE1PBE	37.454	-3.893	-1698.237	1698.654
b3	CAM-B3LYP	41.626	-403.380	-1250.957	1315.044
	PBE1PBE	-90.635	-381.833	-2039.939	2077.345