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The lowest singlet and triplet states of AlP 3 , GaP 3 and BP 3 molecules with C s , C 2v and C 3v symmetries were characterized using the B3LYP functional and the aug-cc-pVTZ and aug-cc-pVQZ correlated consistent basis sets. Geometrical parameters and vibrational frequencies were calculated and compared to existent experimental and theoretical data...
State of the art DFT calculations indicate that 3-(phenylamino)-2-cyclohexen-1-one (PACO), a β-enaminone, is capable of forming 1:1 microclusters with a variety of oxygen donor solvents in the ground state through its hydrogen bond donor unit (N–H). The computed N–H bond lengths and N–H stretching frequencies correlate fairly well with the H-bond donating and accepting abilities of the solvents together...
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