Infrared Spectra of Boron-Ammonia Reaction Products in Solid Argon

Triplet potential energy surface for BH2N: A DFT study

“…The structural parameters using B3LYP/(AUG-)cc-pVXZ (XϭD, T, and Q) level of theories are listed in Table I and the harmonic frequencies and infrared intensities for these species are showed in Table II with the B3LYP/AUG-cc-pVQZ level of theory. On the triplet PES, the lowest triplet state of borylnitrene (4) has a planar structure and the second triplet state of aminoboranylidene (3) can isomerize to nonplanar trans-iminoborane (1) directly by two three-membered ring nonplanar transition states (TS 1-3 and TS [1][2][3][4] , respectively). The cis-trans isomerization of iminoborane (1 and 2) by transition state (TS 1-2 ) and the internal conversion of (1) and (2) by two planar transition states (TS 1a-1b and TS 2a-2b ) also are considered in the triplet PES.…”

“…On the other hand, singlet borylnitrene is a TS with imaginary frequencies of 70 i using the UHF/6-31G* method of theory from Nguyen's work [13]; nevertheless, triplet borylnitrene (4) is a minima point on the triplet energy surface of BH 2 N. Using the IRC method at the B3LYP/AUG-cc-pVTZ level of theory, we confirmed that every transition state (TS 1-2 , TS 1a-1b , TS 2a-2b , TS 1-3 , and TS 1-4 ) does indeed directly connect the corresponding reactant and product. For instance, the translation structure of TS [1][2][3][4] for the 1,2-hydrogen shift links both triplet minima of trans-iminoborane (1) and borylnitrene (4). The other parameters for the TS 1-3 and TS [1][2][3][4] are given in Table I.…”

“…For instance, the translation structure of TS [1][2][3][4] for the 1,2-hydrogen shift links both triplet minima of trans-iminoborane (1) and borylnitrene (4). The other parameters for the TS 1-3 and TS [1][2][3][4] are given in Table I. In the other hand, we attempted to look for the translation state from cis-iminoborane (2) to aminoboranylidene (3) and borylnitrene (4) directly, but could not find it.…”

“…Total energies for stationary points (trans-iminoborane (1), cis-iminoborane (2), aminoboranylidene (3), and borylnitrene (4)) and the transition states (TS 1-2 , TS 1a-1b , TS 2a-2b , TS [1][2][3] , and TS 1-4 ) on the triplet potential energy surface of BH 2 N with B3LYP/(AUG-)-cc-pVXZ (XϭD, T, and Q) level of theories are presented in Table III. Considering our computational study, it is obvious that the activation barriers are only 0.48, 0.25, and 0.0032 kcal ⅐ mol -1 for the transformation of triplet trans-iminoborane into triplet cis-iminoborane, and the internal conversion reactions of (1) and (2) with the B3LYP/AUG-cc-pVQZ level of theory.…”

“…The structures, stability, and reactivity of iminoborane were reviewed by Paetzold [5]. In the past three decades, iminoborane aroused considerably interest in several experimental and some theoretical studies [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18].…”