dft computations
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2021 ◽  
Vol 1234 ◽  
pp. 130189
Abdelmaoujoud Taia ◽  
Brahim El Ibrahimi ◽  
Fouad Benhiba ◽  
Muhammad Ashfaq ◽  
Muhammad Nawaz Tahir ◽  

2021 ◽  
Hailong Wang ◽  
Qiuping Guan ◽  
Xueye Wang

Abstract The isomerization of the double bond plays an important role in the braking and de-braking of the light-driven molecular brake. Therefore, the Pp-type light-controlled molecular brake system containing the C=C double bond was theoretically studied. Combining the 6-31G(d) basis set, the ωB97XD functional with dispersion correction was applied to implement the (E)-configuration and (Z)-configuration initial optimization. Next, using the 6-311G(d,p) basis set, the relaxed potential energy surface scans of the rotation angle were operated, and then the optimization calculations of the transition states at the extremum high points. Analyzing the stagnation points and the rotational transition state on the MEPs, the rotation mechanism and basic energy parameters of the molecular brake were obtained. Then the DFT computations at ground states and the TD-DFT computations of vertical excitation energy was put into practice at the accuracy of the def-TZVP basis set for the two configurations, and using the natural transition orbital (NTOs) analyses combining the excitation energies and absorption spectrums of the molecules, the electronic transition characteristics and electron transfer properties of light-driven molecular brake were studied. Afterwards, in order to investigate the photo-induced isomerization reaction, the C=C double bond was scanned on the relaxed potential energy surface, and the intermediates of the isomerization reaction was searched and analyzed, thus, the braking mechanism of the light-driven molecular brake was proposed.

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