Gibbs energy of complex formation – combining infrared spectroscopy and vibrational theory

Hansen, Anne S.; Vogt, Emil; Kjaergaard, Henrik G.

doi:10.1080/0144235x.2019.1608689

Cited by 24 publications

(99 citation statements)

References 136 publications

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“…Eqs. ( 18) and ( 19) can be solved using the method of Lagrange multipliers: 20) leading to N vib Lagrange multipliers λ n…”

Section: Derivation Of Local Vibrational Modesmentioning

confidence: 99%

“…Over the past decades, vibrational spectroscopy has developed into an important analytical tool 1–21 with ample applications in chemistry and beyond 22–31 . Today modern vibrational spectroscopy has much more to offer; detailed information on the electronic structure of a molecule and its chemical bonds is encoded in the normal vibrational modes, ready to be deciphered.…”

Section: Introductionmentioning

confidence: 99%

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Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory

Kraka

Zou

Tao

2020

WIREs Comput Mol Sci

113

205

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Modern vibrational spectroscopy is more than just an analytical tool. Information about the electronic structure of a molecule, the strength of its bonds, and its conformational flexibility is encoded in the normal vibrational modes. On the other hand, normal vibrational modes are generally delocalized, which hinders the direct access to this information, attainable only via local vibration modes and associated local properties. Konkoli and Cremer provided an elegant solution to this problem by deriving local vibrational modes from the fundamental normal modes, obtained in the harmonic approximation of the potential, via mass-decoupled Euler-Lagrange equations. This review gives a general introduction into the local vibrational mode theory of Konkoli and Cremer and elucidates how this theory unifies earlier attempts to obtain easy to interpret chemical information from vibrational spectroscopy: i) the local mode theory furnishes bond strength descriptors derived from force constant matrices with a physical basis, ii) provides the highly sought after extension of the Badger rule to polyatomic molecules, iii) and offers a simpler way to derive localized vibrations compared to the complex route via overtone spectroscopy. Successful applications are presented, including a new measure of bond strength, a new detailed analysis of IR/Raman spectra, and the recent extension to periodic systems, opening a new avenue for the characterization of bonding in crystals. At the end of this review the LMODEA software is introduced, which performs the local mode analysis (with minimal computational costs) after a harmonic vibrational frequency calculation or by using measured frequencies as input.

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“…Eqs. ( 18) and ( 19) can be solved using the method of Lagrange multipliers: 20) leading to N vib Lagrange multipliers λ n…”

Section: Derivation Of Local Vibrational Modesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory

Kraka

Zou

Tao

2020

WIREs Comput Mol Sci

113

205

View full text Add to dashboard Cite

show abstract

“…The high concentration of water in Earth's atmosphere makes its interactions with trace molecules important in atmosphere chemistry [2]. The polar NH 2 functional group in amines can form a strong hydrogen bond with water and alcohols and these complexes have given rise to many theoretical studies [3][4][5][6][7][8][9][10][11][12][13][14][15][16][17].…”

Section: Introductionmentioning

confidence: 99%

Vibrational study of methylamine dimer and hydrated methylamine complexes in solid neon supported by ab initio calculations

Soulard

Tremblay

2021

Journal of Molecular Structure

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“…Recently, there have been several reports on understanding unconventional hydrogen-bonds involving less electronegative atoms (S, Se, P) as hydrogen-bond acceptors using gas-phase IR spectroscopy and quantum chemistry calculations. − However, most of the unconventional hydrogen-bonds reported in the literature deal with unconventional hydrogen-bond acceptor atoms, while the hydrogen-bond donor is still the conventional one, i.e., N–H, O–H, etc. On the other hand, detailed studies of the hydrogen-bonds involving an unconventional hydrogen-bond donor are mostly limited to C–H···Y hydrogen-bonds, where Y is generally a conventional hydrogen-bond acceptor (O, N, etc.…”

mentioning

confidence: 99%

Observation of an Unusually Large IR Red-Shift in an Unconventional S–H···S Hydrogen-Bond

Mishra

Borish

Singh

et al. 2021

J. Phys. Chem. Lett.

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The S–H···S non-covalent interaction is generally known as an extremely unconventional weak hydrogen-bond in the literature. The present gas-phase spectroscopic investigation shows that the S–H···S hydrogen-bond can be as strong as any conventional hydrogen-bond in terms of the IR red-shift in the stretching frequency of the hydrogen-bond donor group. Herein, the strength of the S–H···S hydrogen-bond has been determined by measuring the red-shift (∼150 cm–1) of the S–H stretching frequency in a model complex of 2-chlorothiophenol and dimethyl sulfide using isolated gas-phase IR spectroscopy coupled with quantum chemistry calculations. The observation of an unusually large IR red-shift in the S–H···S hydrogen-bond is explained in terms of the presence of a significant amount of charge-transfer interactions in addition to the usual electrostatic interactions. The existence of ∼750 S–H···S interactions between the cysteine and methionine residues in 642 protein structures determined from an extensive Protein Data Bank analysis also indicates that this interaction is important for the structures of proteins.

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Gibbs energy of complex formation – combining infrared spectroscopy and vibrational theory

Cited by 24 publications

References 136 publications

Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory

Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory

Vibrational study of methylamine dimer and hydrated methylamine complexes in solid neon supported by ab initio calculations

Observation of an Unusually Large IR Red-Shift in an Unconventional S–H···S Hydrogen-Bond

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