The halogen bond in thiirane⋯ClF: an example of a Mulliken inner complex

Hill, Jimmy

doi:10.1039/c4cp03412k

Cited by 21 publications

(21 citation statements)

References 23 publications

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“…. HCl [108]. Furthermore, it was found that significantly more charge was transferred (by a factor of about four), mainly from the sulfur lone pair to the Cl-F antibonding orbital, than the corresponding charge transfer in thiirane.…”

Section: Cooperative Effects In Unusual Thiirane Complexesmentioning

confidence: 95%

“…. ClF complex found an unusually strong interaction in this dimer accompanied by significant charge transfer from thiirane to the ClF molecule [108]. The author of this study suggested that this type of dimer be classified as a Mulliken "inner complex" of the form [A-H] + .…”

Section: Cooperative Effects In Unusual Thiirane Complexesmentioning

confidence: 96%

“…where the former involve more substantial charge transfer between the interacting molecules than in the latter [108,110].…”

Section: Cooperative Effects In Unusual Thiirane Complexesmentioning

confidence: 98%

“…B, rather than that of a more weakly-bound "outer complex" of the usual A-H. . .Y form, where the charge transfer is smaller and the interaction more electrostatic in nature [108].…”

Section: Cooperative Effects In Unusual Thiirane Complexesmentioning

confidence: 99%

“…. ClF be classified as the first "inner-type" halogen-bonded complex, in Mulliken's terminology [108].…”

Section: Cooperative Effects In Unusual Thiirane Complexesmentioning

confidence: 99%

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Interplay of Hydrogen, Halogen, Lithium and Beryllium Bonds in Complexes of Thiirane

McDowell

Joseph

2015

Challenges and Advances in Computational Chemistry and Physics

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Hydrogen, halogen, lithium and beryllium bonding are briefly surveyed as a prelude to a report of a computational study of the interplay between these various non-covalent interactions. Our study used model dimers and trimers involving the thiirane molecule, (CH 2 ) 2 S, complexed with small molecules like HF, ClF, BrF, LiF and BeH 2 to assess and investigate the interplay between the different noncovalent interactions. The model trimer systems show positive cooperative effects when thiirane is one of the terminal molecules, whereas a negative cooperative effect is evident when it is at the center of the trimer. The changes in selected molecular properties, including the redistribution of charge densities obtained by the natural population analysis (NPA), implemented in the natural bond orbital (NBO) procedure, and an Atoms in Molecules (AIM) topological analysis, were useful in understanding these cooperative effects. Introduction Overview of Non-Covalent InteractionsNon-covalent interactions in molecular systems is a topic of much scientific interest as it spans a number of scientific subdisciplines. They are responsible for the existence of condensed phases, for which the forces operative between interacting neutral molecules are strong enough to limit the volume of samples of a particular material but weak enough to ensure the fluidity of such materials in bulk.Such interactions are usually dominated by classical electrostatic forces, through the interaction between the permanent multipole moments of the interacting molecular species. These electrostatic forces are usually augmented by classical polarization and quantum-mechanical dispersion forces, and their long-range behavior dependent on some inverse power of their molecular separation (usually measured by the distance between the center of masses of the interacting molecules). At equilibrium

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Section: Cooperative Effects In Unusual Thiirane Complexesmentioning

confidence: 95%

Section: Cooperative Effects In Unusual Thiirane Complexesmentioning

confidence: 96%

“…where the former involve more substantial charge transfer between the interacting molecules than in the latter [108,110].…”

Section: Cooperative Effects In Unusual Thiirane Complexesmentioning

confidence: 98%

“…B, rather than that of a more weakly-bound "outer complex" of the usual A-H. . .Y form, where the charge transfer is smaller and the interaction more electrostatic in nature [108].…”

Section: Cooperative Effects In Unusual Thiirane Complexesmentioning

confidence: 99%

“…. ClF be classified as the first "inner-type" halogen-bonded complex, in Mulliken's terminology [108].…”

Section: Cooperative Effects In Unusual Thiirane Complexesmentioning

confidence: 99%

See 3 more Smart Citations

Interplay of Hydrogen, Halogen, Lithium and Beryllium Bonds in Complexes of Thiirane

McDowell

Joseph

2015

Challenges and Advances in Computational Chemistry and Physics

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Regular/abnormal variation in the strength and nature of the halogen bond between H₂Te and the dihalogens: Prominent effect of methyl substituents

Wang

Cheng

McDowell

2020

Applied Organom Chemis

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The halogen‐bonded complexes between H2Te/Me2Te and the dihalogen molecules XY (XY = F2, Cl2, Br2, I2, ClF, ClBr, BrF, BrCl, BrI, IF, ICl, IBr) have been studied to investigate the dependence of its strength and nature on the halogen donor X and its adjoining atom Y, as well as the methyl groups in the electron donor. The interaction energy varies between −1.7 and − 43.5 kcal/mol, indicating that the Te atom in H2Te/Me2Te has a strong affinity for the dihalogen molecules. For the H2Te‐XY complex, the halogen bond is stronger for the heavier halogen donor X atom and the strong electron‐withdrawing group Y. However, for Me2Te‐XY, the halogen bond is stronger for the lighter halogen donor X atom. The H2Te/Me2Te‐F2 complex has the largest interaction energy, although the σ‐hole on F2 is the smallest in magnitude. In most of the complexes, the electrostatic and polarization contributions to the binding strength are similar in magnitude. However, for H2Te/Me2Te‐F2, the polarization contribution is much larger than the electrostatic contribution, with a significant contribution from charge transfer.

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Methylammonium Lead Trihalide Perovskite Solar Cell Semiconductors Are Not Organometallic: A Perspective

Varadwaj

2017

Helv. Chim. Acta

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Methylammonium lead trihalide perovskite solar cells (CH3NH3PbY3, where Y = I(3 − x)Brx = 1 – 3, I(3 − x)Clx = 1 – 3, Br(3 − x)Clx = 1 – 3, and IBrCl) are photonic semiconducting materials. Researches on various fundamental and technological aspects of these materials are extensively on‐going to make them stable environmentally and for commercialization. Research studies addressing these materials as organometallic are massively and repeatedly appearing in reputable and high‐profile peer‐reviewed journal publications (viz. Energy and Environmental Science, Nature Chemistry, Nature Communication, Advanced Materials, Science, ACS Nano, ACS Energy Letters, and in many other chemistry and materials based international journals). Herein, I candidly addresses the question: whether should scientists in the perovskite and nanomaterials science communities refer CH3NH3PbY3, as well as other perovskite derivatives falling into the same category, as organometallic?

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The halogen bond in thiirane⋯ClF: an example of a Mulliken inner complex

Cited by 21 publications

References 23 publications

Interplay of Hydrogen, Halogen, Lithium and Beryllium Bonds in Complexes of Thiirane

Interplay of Hydrogen, Halogen, Lithium and Beryllium Bonds in Complexes of Thiirane

Regular/abnormal variation in the strength and nature of the halogen bond between H₂Te and the dihalogens: Prominent effect of methyl substituents

Methylammonium Lead Trihalide Perovskite Solar Cell Semiconductors Are Not Organometallic: A Perspective

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The halogen bond in thiirane⋯ClF: an example of a Mulliken inner complex

Cited by 21 publications

References 23 publications

Interplay of Hydrogen, Halogen, Lithium and Beryllium Bonds in Complexes of Thiirane

Interplay of Hydrogen, Halogen, Lithium and Beryllium Bonds in Complexes of Thiirane

Regular/abnormal variation in the strength and nature of the halogen bond between H2Te and the dihalogens: Prominent effect of methyl substituents

Methylammonium Lead Trihalide Perovskite Solar Cell Semiconductors Are Not Organometallic: A Perspective

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Regular/abnormal variation in the strength and nature of the halogen bond between H₂Te and the dihalogens: Prominent effect of methyl substituents