Theoretical Study on the Static (Hyper)Polarizabilities of α-t-Bu-ω-CN-Poly(methylphenyl)silane

Table 1

Optimized geometrical parameters of Si–Si bond lengths (in Å) and Si–Si–Si bond angles (in degree) of all-trans α-t-Bu-ω-CN-poly(methylphenyl)silane.

𝑛	2	4	6	8	10	12	14
Bond length
Si(1-2)	2.393	2.398	2.400	2.400	2.401	2.402	2.402
Si(2-3)	2.393	2.399	2.402	2.403	2.404	2.404	2.404
Si(3-4)	2.393	2.397	2.403	2.405	2.406	2.405	2.405
Si(4-5)		2.395	2.405	2.408	2.409	2.409	2.409
Si(5-6)		2.379	2.400	2.408	2.410	2.409	2.409
Si(6-7)			2.396	2.406	2.410	2.411	2.411
Si(7-8)			2.379	2.401	2.409	2.410	2.411
Si(8-9)				2.397	2.407	2.410	2.411
Si(9-10)				2.380	2.402	2.408	2.410
Si(10-11)					2.397	2.405	2.410
Si(11-12)					2.380	2.401	2.408
Si(12-13)						2.396	2.406
Si(13-14)						2.379	2.401
Si(14-15)							2.396
Si(15-16)							2.379
Bond angle
Si(1-2-3)	110.8	110.8	110.7	110.7	110.7	110.5	110.4
Si(2-3-4)	111.3	113.5	113.7	113.6	113.6	113.8	113.9
Si(3-4-5)		112.8	112.6	112.7	112.8	112.7	112.7
Si(4-5-6)		110.3	112.9	112.9	112.9	113.0	113.1
Si(5-6-7)			112.7	112.6	112.8	112.8	112.9
Si(6-7-8)			110.5	112.7	112.8	113.0	113.0
Si(7-8-9)				112.7	112.7	112.8	112.9
Si(8-9-10)				110.5	112.8	113.0	113.0
Si(9-10-11)					112.7	112.7	112.8
Si(10-11-12)					110.5	112.9	113.0
Si(11-12-13)						112.5	112.7
Si(12-13-14)						110.6	112.9
Si(13-14-15)							112.5
Si(14-15-16)							110.9