Effects of N-substitution on CO2 trapping by cyclic vinylidenes at DFT levels

Capture of CO2by O, S, and Se substituted tripletN‐heterocyclic vinylidenes: a theoretical comparison

“…The distance between oxygen of CO 2 and hydrogen of N–H appears independent of E trp for asymmetric 1 t – 3 t . This is in contrast to our previous articles, wherein the symmetric vinylidene, we observed a direct relationship between the trapping energy and the distance between CO 2 and the carbene as well as the degree of bending of CO 2 15–17,34 . Here, it seems that the size of O, S, Se, and the hydrogen bond formed in the product affects this issue.…”

“…Capture of CO 2 was probed by two sets of singlet and triplet NHVs containing zero to four nitrogen atoms with nine types of topology. The results show Arduengo‐type structures displaying the highest trapping energy 15 . We have compared and contrasted the possibility of complex formation between CO 2 and six NHVs.…”

“…The results show Arduengo-type structures displaying the highest trapping energy. 15 We have compared and contrasted the possibility of complex formation between CO 2 and six NHVs. We have used NBO donoracceptor interactions with descending second-order energy E 2 plus the related total E 2 for each step.…”

Use of 5,10‐Disubstituted Dibenzoazaborines and Dibenzophosphaborines as Cyclic Supports of Frustrated Lewis Pairs for the Capture of CO2

“…Theoretical studies were added to those experimental results, to better understand the reaction mechanism behind the capture and reduction of CO 2 , as well as proposing a systematic way to improve the existing FLP playing with the intrinsic properties of the atoms involved. [18,22,[37][38][39][40][41][42][43][44][45][46][47][48][49][50][51] Considering phosphorus as a LB, boron as a LA, and that the distance between both atoms, may be imposed by a ring structure and/or large substituents, it is possible to design FLP systems to ). [52][53][54][55][56][57][58] The p roperties as se (CSD), twe ed to a varie sis set [61] ms at the The Natural Bond Orbital method [63] was applied on some compounds to explain the orbital interactions utilizing the NBO-7.0 program.…”

“…Theoretical studies were added to those experimental results, to better understand the reaction mechanism behind the capture and reduction of CO 2 , as well as proposing a systematic way to improve the existing FLP playing with the intrinsic properties of the atoms involved. [ 18 , 22 , 37 , 38 , 39 , 40 , 41 , 42 , 43 , 44 , 45 , 46 , 47 , 48 , 49 , 50 , 51 ]…”