High-resolution X-ray diffraction determination of the electron density of 1-(8-PhSC10H6)SS(C10H6SPh-8′)-1′ with the QTAIM approach: evidence for S4 σ(4c–6e) at the naphthalene peri-positions

Tsubomoto, Yutaka; Hayashi, Satoko; Nakanishi, Warō; Mapp, Lucy K.; Coles, Simon J.

doi:10.1039/c7ra13636f

Cited by 12 publications

(7 citation statements)

References 91 publications

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“…QTAIM‐DFA was recently formulated on the basis of QTAIM . The H b ( r c ) parameters are plotted versus H b ( r c )− V b ( r c )/2 [=(ħ 2 /8 m )∇ 2 ρ b ( r c )] at the BCPs in QTAIM‐DFA.…”

Section: Introductionmentioning

confidence: 99%

Intrinsic Dynamic Nature of Neutral Hydrogen Bonds Elucidated with QTAIM Dual Functional Analysis: Role of the Compliance Force Constants and QTAIM‐DFA Parameters in Stability

2018

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The dynamic and static nature of various neutral hydrogen bonds (nHBs) is elucidated with quantum theory of atoms‐in‐molecules dual functional analysis (QTAIM‐DFA). The perturbed structures generated by using the coordinates derived from the compliance force constants (Cij) of internal vibrations are employed for QTAIM‐DFA. The method is called CIV. The dynamic nature of CIV is described as the “intrinsic dynamic nature”, as the coordinates are invariant to the choice of the coordinate system. nHBs are, for example, predicted to be van der Waals (H2Se−✶−HSeH; ✶=bond critical point), t‐HBnc (typical‐HBs with no covalency: HI−✶−HI), t‐HBwc (t‐HBs with covalency: H2C=O−✶−HI), CT‐MC [molecular complex formation through charge transfer (CT): H2C=O−✶−HF], and CT‐TBP (trigonal bipyramidal adduct formation through CT: H3N−✶−HI) in nature. The results with CIV were the same as those with POM in the calculation errors, for which the perturbed structures were generated by partial optimization, and the interaction distances in question were fixed suitably in POM. The highly excellent applicability of CIV for QTAIM‐DFA was demonstrated for the various nHBs, as well as for the standard interactions previously reported. The stability of the HBs, evaluated by ΔE, is well correlated with Cij (ΔE×Cij=constant value of −165.64), and the QTAIM parameters, although a few deviations were detected.

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Section: Introductionmentioning

confidence: 99%

Intrinsic Dynamic Nature of Neutral Hydrogen Bonds Elucidated with QTAIM Dual Functional Analysis: Role of the Compliance Force Constants and QTAIM‐DFA Parameters in Stability

2018

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“…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.…”

Section: Introductionmentioning

confidence: 90%

“…[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.…”

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confidence: 98%

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

Hayashi

Nishide

Nakanishi

2018

Heteroatom Chemistry

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The nature of the AI‐*‐AI and AI‐*‐BI interactions in BI‐*‐AI‐*‐AI‐*‐BI of I4 σ(4c–6e) in the tellurolane system, C4H8(I)Te–I···I–I···I–Te(I)C4H8 (1), and the models is elucidated with QTAIM dual functional analysis (QTAIM‐DFA). Asterisks (*) are employed to emphasize the existence of bond critical points (BCPs) on the interactions in question. Data from the fully optimized structures correspond to the static nature. Data from the perturbed structures around the fully optimized ones with the fully optimized structures represent the dynamic nature of interactions in QTAIM‐DFA. The AI‐*‐AI and AI‐*‐BI interactions in the optimized structure of 1 (Ci)calcd are predicted to have the Cov‐w (weak covalent) nature appeared in the shared shell region and the t‐HBwc (typical hydrogen bonds with covalency) nature appeared in the regular closed shell (r‐CS) region, respectively. However, both AI‐*‐AI and AI‐*‐BI interactions in the observed structure in crystals (1 (Ci)obsd) appear in the r‐CS region. The isolated structure of only one molecule in vacuum for 1 (Ci)calcd vs that surrounded by the same molecules for 1 (Ci)obsd arises the different results. The nature of AI‐*‐AI and AI‐*‐BI in BI‐*‐AI‐*‐AI‐*‐BI of I4 σ(4c–6e) for the models is similarly analyzed.

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“…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).…”

Section: E Nature Of B E---a E and A E-a E In B E---a E-mentioning

confidence: 99%

“…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).…”

Section: Introductionmentioning

confidence: 99%

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

Hayashi

Nishide

Nakanishi

2020

Bioinorganic Chemistry and Applications

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The nature of Br4σ(4c–6e) of the BBr-∗-ABr-∗-ABr-∗-BBr form is elucidated for SeC12H8(Br)SeBr---Br-Br---BrSe(Br)C12H8Se, the selenanthrene system, and the models with QTAIM dual functional analysis (QTAIM-DFA). Asterisks (∗) are employed to emphasize the existence of bond critical points on the interactions in question. Data from the fully optimized structure correspond to the static nature of interactions. In our treatment, data from the perturbed structures, around the fully optimized structure, are employed for the analysis, in addition to those from the fully optimized one, which represent the dynamic nature of interactions. The ABr-∗-ABr and ABr-∗-BBr interactions are predicted to have the CT-TBP (trigonal bipyramidal adduct formation through charge transfer) nature and the typical hydrogen bond nature, respectively. The nature of Se2Br5σ(7c–10e) is also clarified typically, employing an anionic model of [Br-Se(C4H4Se)-Br---Br---Br-Se(C4H4Se)-Br]−, the 1,4-diselenin system, rather than (BrSeC12H8)Br---Se---Br-Br---Br-Se(C12H8Se)-Br, the selenanthrene system.

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High-resolution X-ray diffraction determination of the electron density of 1-(8-PhSC₁₀H₆)SS(C₁₀H₆SPh-8′)-1′ with the QTAIM approach: evidence for S₄ σ(4c–6e) at the naphthalene peri-positions

Cited by 12 publications

References 91 publications

Intrinsic Dynamic Nature of Neutral Hydrogen Bonds Elucidated with QTAIM Dual Functional Analysis: Role of the Compliance Force Constants and QTAIM‐DFA Parameters in Stability

Intrinsic Dynamic Nature of Neutral Hydrogen Bonds Elucidated with QTAIM Dual Functional Analysis: Role of the Compliance Force Constants and QTAIM‐DFA Parameters in Stability

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

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

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High-resolution X-ray diffraction determination of the electron density of 1-(8-PhSC10H6)SS(C10H6SPh-8′)-1′ with the QTAIM approach: evidence for S4 σ(4c–6e) at the naphthalene peri-positions

Cited by 12 publications

References 91 publications

Intrinsic Dynamic Nature of Neutral Hydrogen Bonds Elucidated with QTAIM Dual Functional Analysis: Role of the Compliance Force Constants and QTAIM‐DFA Parameters in Stability

Intrinsic Dynamic Nature of Neutral Hydrogen Bonds Elucidated with QTAIM Dual Functional Analysis: Role of the Compliance Force Constants and QTAIM‐DFA Parameters in Stability

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

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

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High-resolution X-ray diffraction determination of the electron density of 1-(8-PhSC₁₀H₆)SS(C₁₀H₆SPh-8′)-1′ with the QTAIM approach: evidence for S₄ σ(4c–6e) at the naphthalene peri-positions

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

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