Dynamic and static behavior of the E–E′ bonds (E, E′ = S and Se) in cystine and derivatives, elucidated by AIM dual functional analysis

Abstract

AIM-DFA (AIM dual functional analysis) is applied to the E–E′ bonds (E, E′ = S and Se) in R-cystine (1), its derivatives and MeEE′Me. The nature of E–E′ is elucidated by (θp, κp: dynamic behavior) and (R, θ: static behavior), through AIM-DFA.

Dynamic and Static Nature of Br4σ(4c–6e) and Se2Br5σ(7c–10e) in the Selenanthrene System and Related Species Elucidated by QTAIM Dual Functional Analysis with QC Calculations

“…A E---B E of A E 2 B E 2 σ(4c-6e) has been elucidated [24][25][26][27] using the quantum theory of atoms in molecules (QTAIM) approach, introduced by Bader [28][29][30][31][32][33][34][35][36][37]. e linear interactions of the σ(4c-6e) type will form if B E in A E 2 B E 2 is replaced by X, giving E 2 X 2 σ(4c-6e).…”

“…The bonding is applied to a wide variety of fields, such as crystal engineering, supramolecular soft matters, and nanosciences [ 4 , 14 – 23 ]. The nature of B E--- A E and A E- A E in B E--- A E- A E--- B E of A E 2 B E 2 σ (4c–6e) has been elucidated [ 24 – 27 ] using the quantum theory of atoms in molecules (QTAIM) approach, introduced by Bader [ 28 – 37 ]. The linear interactions of the σ (4c–6e) type will form if B E in A E 2 B E 2 is replaced by X , giving E 2 X 2 σ (4c–6e).…”

Behavior of the E–E’ Bonds (E, E’ = S and Se) in Glutathione Disulfide and Derivatives Elucidated by Quantum Chemical Calculations with the Quantum Theory of Atoms-in-Molecules Approach

“…Therefore, it would be instructive to start with less complex species to clarify the behavior of the E–E’ bonds (E, E’ = S and Se). We reported the dynamic and static behavior of S–S in R -cystine ( 4 ) and S–Se and Se–Se in the derivatives of 4 ( 5 and 6 , respectively), together with MeEE’Me 7 – 9 as references [ 18 ]. It is challenging to clarify the nature of the E–E’ bonds (E, E’ = S and Se) in glutathione disulfide and its derivatives ( 1 – 3 ), although the structures of 1 – 3 are considerably more complex relative to 4 – 6 , respectively.…”

Behavior of I4σ(4c–6e) in tellurolane system and related species, elucidated by QTAIM dual functional analysis with QC calculations

“…The nature of the B E··· A E and A E– A E in B E··· A E– A E··· B E at naphthalene peri‐positions was elucidated by employing the quantum theory of atoms‐in‐molecules (QTAIM) approach . The nature of the X···E and E–E in X···E–E···X was similarly clarified.…”

“…[11][12][13][14][15][16] The nature of the B E··· A E and A E-A E in B E··· A E-A E··· B E at naphthalene peri-positions was elucidated by employing the quantum theory of atoms-in-molecules (QTAIM) approach. [17][18][19][20] The nature of the X···E and E-E in X···E-E···X was similarly clarified. X 4 σ(4c-6e) of the n p (X-)→σ*(X-X)←np(X) type is also expected to stabilize the linear alignment of four halogen atoms (X) of the σ-type.…”