Effect of Hydrogen Bond Formation on the NMR Properties of Glycine–HCN Complexes

Silva, Arnaldo Machado da; Ghosh, Angsula; Chaudhuri, Puspitapallab

doi:10.1021/jp4056818

Cited by 20 publications

(22 citation statements)

References 89 publications

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“…Our optimized structure of the glycine molecule (shown in Fig. 1) is supposed to be the most stable and abundant of all the C s glycine conformations [46] It matches closely with the geometry obtained in earlier works [52,57,58]. Moreover, this conformer has already been identified by electron diffraction [37], microwave spectroscopy [40,42] and Jet-cooled Raman spectroscopy [53].…”

Section: Isolated Glycine Monomersupporting

confidence: 84%

“…Recently, we have carried out the many-body analysis of the interaction energies for H-bonded homogeneous glycine clusters where the H-bonded glycine trimer was found to be energetically less favorable compared to dimer and tetramer [52]. More recently, the influence of H-bond formation was also considered on the NMR parameters of glycine-HCN clusters [57]. In the present study, we present a systematic analysis of the influence of hydrogen bonding on the magnetic properties of H-bonded clusters of glycine molecules in gas-phase.…”

Section: Introductionmentioning

confidence: 99%

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NMR properties of hydrogen-bonded glycine cluster in gas phase

Carvalho

Silva

Ghosh

et al. 2016

Journal of Molecular Structure

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Section: Isolated Glycine Monomersupporting

confidence: 84%

Section: Introductionmentioning

confidence: 99%

NMR properties of hydrogen-bonded glycine cluster in gas phase

Carvalho

Silva

Ghosh

et al. 2016

Journal of Molecular Structure

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“…In last few years, several experimental and theoretical works have been performed to investigate the H‐bonded interaction of GLY with water molecule . However, very few studies have been reported on the noncovalent interactions of GLY with itself or with molecules other than water like HCN and THF …”

Section: Introductionmentioning

confidence: 99%

NMR spin–spin coupling constants in hydrogen‐bonded glycine clusters

Chaudhuri

Canuto

Provasi

2018

Int J of Quantum Chemistry

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The influence of the hydrogen bond formation on the NMR spin–spin coupling constants (SSCC), including the Fermi contact (FC), the diamagnetic spin‐orbit, the paramagnetic spin‐orbit, and the spin dipole term, has been investigated systematically for the homogeneous glycine cluster, in gas phase, containing up to three monomers. The one‐bond and two‐bond SSCCs for several intramolecular (through covalent bond) and intermolecular (across the hydrogen‐bond) atomic pairs are calculated employing the density functional theory with B3LYP and KT3 functionals and different types of extended basis sets. The ab initio SOPPA(CCSD) is used as benchmark for the SSCCs of the glycine monomer. The hydrogen bonding is found to cause significant variations in the one‐bond SSCCs, mostly due to contribution from electronic interactions. However, the nature of variation depends on the type of oxygen atom (proton‐acceptor or proton‐donor) present in the interaction. Two‐bond intermolecular coupling constants vary more than the corresponding one‐bond constants when the size of the cluster increases. Among the four Ramsey terms that constitute the total SSCC, the FC term is the most dominant contributor followed by the paramagnetic spin‐orbit term in all one‐bond interaction.

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“…In a previous work, we have performed a detailed analysis of the effect of H-bond formation on NMR spectra of glycine-HCN molecular clusters [42]. In this work, we try to elucidate the effect of H-bond formation on the structure, energetics and electric properties of the same system.…”

Section: Introductionmentioning

confidence: 99%

“…Very recently, the electric properties that include dipole moment, linear polarisability and hyperpolarisability have been accurately estimated for the H-bonded HCN clusters [46]. Structure and energetics of homogeneous H-bonded clusters of glycine and HCN have also been studied in details [42]. However, studies on the scattering of light by the H-bonded molecular systems of astronomical interest are quite limited, albeit they could provide several important pieces of information on both microscopic and collective properties about the molecules.…”

Section: Introductionmentioning

confidence: 99%

Hydrogen-bonded glycine–HCN complexes in gas phase: structure, energetics, electric properties and cooperativity

2014

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Twelve hydrogen-bonded complexes of glycine and hydrogen cyanide have been studied using high-level quantum-chemical calculations in gas phase. In particular, six 1:1 glycine-HCN dimers and six 1:2 glycine-HCN trimers have been considered. Besides the characteristics of the hydrogen bonds and their effect on molecular structure and energetics, several molecular electric properties have been calculated utilising two different models: MP2/6-31 ++ G(d,p) and DFT-B3LYP/6-31 ++ G(d,p). Although the structural parameters calculated by the two models are similar, equilibrium electronic energies of the clusters show model dependence. The lowest energy dimer is same in both the models which is ca. 3.0 kcal/mol more stable than the highest energy dimer. However, the lowest energy trimer is different in two methods. The energetic difference of stability between the highest and lowest trimer is 4.2 kcal/mol (4.4 kcal/mol) at an MP2 (B3LYP) level of calculation. The bond angles of glycine, in particular, are quite sensitive to the hydrogen-bond formation. Four out of six trimers are found to be strongly cooperative in both the models. Significant changes of dipole moments and polarisabilities of isolated glycine and hydrogen cyanide are observed due to the formation of hydrogen bonding. The Rayleigh scattering intensities of all clusters are much larger than those of their constituent monomers.

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Effect of Hydrogen Bond Formation on the NMR Properties of Glycine–HCN Complexes

Cited by 20 publications

References 89 publications

NMR properties of hydrogen-bonded glycine cluster in gas phase

NMR properties of hydrogen-bonded glycine cluster in gas phase

NMR spin–spin coupling constants in hydrogen‐bonded glycine clusters

Hydrogen-bonded glycine–HCN complexes in gas phase: structure, energetics, electric properties and cooperativity

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