A White-Light-Emitting Small Molecule: Synthesis, Crystal Structure, and Optical Properties

Table 1

Comparison of the experimental and optimized geometric parameters of 1.

	X-ray	DFT
Bond lengths (Å)
C(1)–O(1)	1.357(2)	1.348
C(7)–O(2)	1.222(2)	1.233
C(1)–C(2)	1.390(3)	1.407
C(3)–C(4)	1.396(3)	1.409
C(4)–C(5)	1.376(2)	1.387
C(5)–C(6)	1.399(2)	1.409
C(7)–C(8)	1.495(2)	1.492
C(9)–C(10)	1.361(2)	1.370
C(11)–C(12)	1.426(2)	1.433
C(15)–C(16)	1.419(2)	1.423
C(18)–C(19)	1.538(3)	1.539
Bond angles (°)
O(1)–C(1)–C(6)	121.7(2)	121.3
C(6)–C(1)–C(2)	118.1(2)	117.8
C(4)–C(5)–C(6)	120.3(2)	119.6
C(7)–C(8)–C(9)	108.1(2)	108.3
C(10)–C(11)–C(12)	119.9(2)	120.1
C(14)–C(15)–C(16)	117.0(2)	117.2
C(10)–C(11)–C(17)	122.3(2)	122.1
C(15)–C(18)–C(19)	111.5(2)	109.4
Torsion angles (°)
O(1)–C(1)–C(2)–C(3)	−178.8(2)	−179.9
C(3)–C(4)–C(5)–C(9)	179.6(2)	179.9
C(6)–C(5)–C(9)–C(10)	179.1(2)	179.9
C(17)–C(11)–C(12)–C(13)	−178.2(2)	−179.9