Bayach Imene, Almutlaq Nadiah, Alkhalifah Mohammed A, Asif Misbah, Ayub Khurshid, Sheikh Nadeem S
Department of Chemistry, College of Science, King Faisal University, Al-Ahsa 31982, Saudi Arabia.
Department of Chemistry, COMSATS University, Abbottabad Campus, Abbottabad 22060, Pakistan.
ACS Omega. 2023 May 16;8(21):18951-18963. doi: 10.1021/acsomega.3c01456. eCollection 2023 May 30.
Quantum calculations were used to study UV-vis absorption properties and nonlinear optical characteristics of a variety of substituted dihydroazulene (DHA)/vinylheptafulvene (VHF) photoswitches. The absorption properties are substantially based on the position and nature of the substituent. In general, electron-donating groups cause red shifts compared to the parent compound. Any electron-withdrawing group, on the other hand, would generate a blue shift. Furthermore, the steric effect at some positions is accountable for the loss of planarity and, as a response, a decrease in electronic conjugation within the molecule, which in most cases result in blue shifts in maximum absorption. The purpose of this research is to investigate the influence of substitution at the seven-membered ring of the DHA/VHF system on the absorption spectra and nonlinear optical characteristics of dihydroazulene photoswitches. UV-vis spectra and hyperpolarizability are determined since a prospective photoswitch should have a minimum overlap of absorption spectra from both isomers. Furthermore, the differential in hyperpolarizability between DHA and VHF is critical for practical applications.
采用量子计算方法研究了多种取代二氢薁（DHA）/乙烯基七富烯（VHF）光开关的紫外-可见吸收特性和非线性光学特性。吸收特性主要取决于取代基的位置和性质。一般来说，给电子基团相对于母体化合物会导致红移。另一方面，任何吸电子基团都会产生蓝移。此外，某些位置的空间效应会导致平面性丧失，进而导致分子内电子共轭减少，在大多数情况下会导致最大吸收发生蓝移。本研究的目的是研究DHA/VHF体系七元环上的取代对二氢薁光开关吸收光谱和非线性光学特性的影响。由于预期的光开关两种异构体的吸收光谱应有最小重叠，因此测定了紫外-可见光谱和超极化率。此外，DHA和VHF之间超极化率的差异对于实际应用至关重要。
