FORMAMIDE WATER AND THEIR COMPLEXES A MICROWAVE SPECTROSCOPY
- Slides: 9
FORMAMIDE, WATER, AND THEIR COMPLEXES: A MICROWAVE SPECTROSCOPY STUDY SUSANA BLANCO JUAN CARLOS LÓPEZ Departamento de Química Física y Química Inorgánica Universidad de Valladolid, SPAIN GIER – Grupo de Investigación de Espectroscopía de Rotación ROTATIONAL SPECTROSCOPY RESEARCH GROUP http: //gier. blogs. uva. es/ CHANNING WEST MARTIN S. HOLDREN BROOKS PATE Department of Chemistry The University of Virginia, Charlottesville, VA, USA Pate’s Group http: //faculty. virginia. edu/bpate-lab/ 1
FORMAMIDE and WATER Peptide groups interactions may be modelled formamide. WD WD Ca WD C C N A A trans-peptide ~99% D Ca Ca D A N Ca WD A cis-peptide ~1% 2
FORMAMIDE and WATER Peptide groups interactions may be modelled the study in gas phase of microsolvated clusters of simple molecules formamide - water formamide. 1: 1 clusters of formamide - water cover all possible hydrogen bond situations: S. Blanco et al. , JACS, J. Am. Chem. Soc. 2006, 128, 12111 R-Ca FW-1: 1 a Ca-R R-Ca Ca-R cis-peptide 42% in globular proteins FW-1: 1 c FW-1: 1 b trans-peptide 14% In globular proteins 3
FORMAMIDE and WATER Peptide groups interactions may be modelled the study in gas phase of microsolvated clusters of simple molecules formamide - water formamide. 1: 2 formamide - water 1: 3 formamide - water 2: 1 formamide - water S. Blanco et al. , JACS, J. Am. Chem. Soc. 2006, 128, 12111 S. Blanco et al. , J. Phys. Chem. Lett. 2017, 6, 6060 S. Blanco et al. , Ang. Chem. Int. Ed. 2016, 55, 9331 FW-1: 2 a FW-1: 3 a FW-2: 1 4
FORMAMIDE and WATER Peptide groups interactions may be modelled formamide – water: cooperative r. C-N = 1. 361 Å 1. 356 Å 1. 353 Å 1. 350 Å 1. 222 Å 1. 225 Å 1. 228 Å -3. 370 MHz effects 1. 341 Å 1. 342 Å 1. 231 Å 1. 232 Å 1. 231 Å -3. 080 MHz --2. 995 MHz -2. 976 MHz -2. 820 MHz -2. 97 MHz* 1. 343 Å r(C-N) decrease r. C=O = 1. 218 Å r(C=O) increase cc = -3. 854 MHz -3. 602 MHz -3. 47 MHz* cc variation f-w-b f-w-c f-w-a f-w 2 f 2 -w f-w 3 5
FORMAMIDE and WATER Peptide groups interactions may be modelled formamide – water: cooperative effects The electron density excess along the z axis in formamide progressively decreases as the number of molecules of water increase 6
FORMAMIDE and WATER Peptide groups interactions may be modelled the study in gas phase of microsolvated clusters of simple molecules formamide - water W-5 FW-1: 3 a 7
FORMAMIDE and WATER MW spectra: CP-FTMW spectrometer 2 -8 GHz - 5/4 nozzle – formamide (heated 60ºC) (14 N and 15 N) + Ne (4 bar) - 5/4 nozzle – formamide (heated 60ºC) (14 N and 15 N) + Ne – water (4 bar) Pate’s group (University of Virginia) 8
FORMAMIDE, WATER, AND THEIR COMPLEXES: A MICROWAVE SPECTROSCOPY STUDY SUSANA BLANCO JUAN CARLOS LÓPEZ Departamento de Química Física y Química Inorgánica Universidad de Valladolid, SPAIN GIER – Grupo de Investigación de Espectroscopía de Rotación ROTATIONAL SPECTROSCOPY RESEARCH GROUP http: //gier. blogs. uva. es/ CHANNING WEST MARTIN S. HOLDREN BROOKS PATE Department of Chemistry The University of Virginia, Charlottesville, VA, USA Pate’s Group http: //faculty. virginia. edu/bpate-lab/ 1
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