scholarly journals Seven Conformations of the Macrocycle Cyclododecanone Unveiled by Microwave Spectroscopy

Molecules ◽  
2021 ◽  
Vol 26 (17) ◽  
pp. 5162
Author(s):  
Ecaterina Burevschi ◽  
M. Eugenia Sanz
Keyword(s):  
Density Functional Theory ◽  
Fourier Transform ◽  
Density Functional ◽  
Heavy Atom ◽  
Density Functional Theory Calculations ◽  
Microwave Spectroscopy ◽  
Functional Theory ◽  
Chirped Pulse ◽  
Conformational Preferences ◽  
Square Configuration

The physicochemical properties and reactivity of macrocycles are critically shaped by their conformations. In this work, we have identified seven conformations of the macrocyclic ketone cyclododecanone using chirped-pulse Fourier transform microwave spectroscopy in combination with ab initio and density functional theory calculations. Cyclododecanone is strongly biased towards adopting a square configuration of the heavy atom framework featuring three C–C bonds per side. The substitution and effective structures of this conformation have been determined through the observation of its 13C isotopologues. The minimisation of transannular interactions and, to a lesser extent, HCCH eclipsed configurations drive conformational preferences. Our results contribute to a better understanding of the intrinsic forces mediating structural choices in macrocycles.

P—N Bond Length Alterations Monitored by Infrared Absorption and Fourier Transform Raman Spectroscopy in Combination with Density Functional Theory Calculations

2003 ◽  
Vol 57 (8) ◽  
pp. 970-976 ◽  
Author(s):  
M. Bolboaca ◽  
T. Stey ◽  
A. Murso ◽  
D. Stalke ◽  
W. Kiefer
Keyword(s):  
Density Functional Theory ◽  
Fourier Transform ◽  
Density Functional ◽  
Structural Parameters ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Fourier Transform Raman Spectroscopy ◽  
Raman And Infrared Spectroscopy ◽  
Fourier Transform Raman

Fourier transform (FT) Raman and infrared spectroscopy in combination with density functional theory calculations have been applied to the vibrational characterization of the dimeric zinc diphenylphosphanyl(trimethylsilyl)amide complex [(Me3Si)2NZnPh2PNSiMe3]2 and the ortho-metallated species [Li( o-C6H4PPh2NSiMe3)]2·Et2O in relation to their parent starting materials diphenylphosphanyl (trimethylsilyl)amine Ph2P–N(H)SiMe3 and iminophosphorane Ph3P=NSiMe3. The spectroscopic changes evidenced in the spectra were correlated with the structural parameters in order to provide insight as to what extent the P–N bond is affected by the coordination to the metal center. The employment of density functional theory (DFT) calculations in addition to these spectroscopic methods offers the possibility of predicting whether the Lewis-basic imido nitrogen atom is involved in coordination not only in the solid state, but also in the gas phase.

scholarly journals Structure Characterization of [N-Phenylamino(2-boronphenyl)-R-methyl]phosphonic Acid by Vibrational Spectroscopy and Density Functional Theory Calculations

2014 ◽  
Vol 2014 ◽  
pp. 1-8 ◽  
Author(s):  
Natalia Piergies ◽  
Edyta Proniewicz
Keyword(s):  
Density Functional Theory ◽  
Fourier Transform ◽  
Phosphonic Acid ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Density Functional Theory Calculations ◽  
Structure Characterization ◽  
Hydroxyl Groups ◽  
Functional Theory ◽  
Ft Ir

We present the first Fourier-transform infrared absorption (FT-IR) and Fourier-transform Raman (FT-Raman) analysis of vibrational structure of [N-phenylamino(2-boronphenyl)-R-methyl]phosphonic acid ([PhN-(2-PhB(OH)2)-R-Me]PO3H2). Assignments of experimental wavenumbers are based on performed theoretical calculations using density functional theory (DFT). Theoretical calculations show that the most stable structure of the investigated molecule is dimer incis-transconformation created by a pair of intermolecular hydrogen bonds between the boron hydroxyl groups of two monomers.

Experimental (FTIR, BDS) and theoretical analysis of mutarotation kinetics of d-fructose mixed with different alcohols in the supercooled region

RSC Advances ◽  
2016 ◽  
Vol 6 (62) ◽  
pp. 57634-57646 ◽  
Author(s):  
M. Dulski ◽  
A. Cecotka ◽  
S. N. Tripathy ◽  
A. Sakalouski ◽  
K. Wolnica ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Fourier Transform ◽  
Theoretical Analysis ◽  
Binary Mixture ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Broadband Dielectric Spectroscopy ◽  
Kinetics Of ◽  
Supercooled Region

The mutarotation kinetics of pure molten d-fructose and its binary mixture with alcohols (i.e., sorbitol and maltitol) have been reported using Fourier transform infrared, broadband dielectric spectroscopy and density functional theory calculations.

Is a Non-Transition Element Nitride Ferromagnet Ever Achievable? Indication of the N-N Pairing Instability

2006 ◽  
Vol 71 (11-12) ◽  
pp. 1525-1531 ◽  
Author(s):  
Wojciech Grochala
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Transition Element ◽  
Density Functional Theory Calculations ◽  
Functional Theory

The enthalpy of four polymorphs of CaN has been scrutinized at 0 and 100 GPa using density functional theory calculations. It is shown that structures of diamagnetic calcium diazenide (Ca2N2) are preferred over the cubic ferromagnetic polymorph (CaN) postulated before, both at 0 and 100 GPa.

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