Teorijski i eksperimentalni opis aminopropilsilantriola

master's thesis

• Title (english): Aminopropylsilanetriol - theory and experiment
• Author: Veronika Petrić
• Mentor: Iva Movre Šapić (mentor)
• Committee member: Iva Movre Šapić (predsjednik povjerenstva)
• Committee member: Vladimir Dananić (član povjerenstva)
• Committee member: Mirela Leskovac (član povjerenstva)
• Granter: University of Zagreb; Faculty of Chemical Engineering and Technology; Zagreb
• Defense date and country: 2024-06-04, Croatia
• Scientific / art field, discipline and subdiscipline: NATURAL SCIENCES; Physics

Abstract

Glavni cilj ovog rada je analiza aminopropilsilantriola teorijski, kvantno mehaničkim proračunima uz primjenu teorije funkcionala gustoće i eksperimentalno uz primjenu infracrvene spektroskopije s Fourierovom transformacijom (FTIR). Izračunom potencijalne energije u ovisnosti o torzijskom kutu SiCCC dobivene su dvije stabilne konformacije molekule, trans i gauche. Izračunata niža energija trans konformacije ukazuje da je to stabilnija konformacija od gauche konformacije. Za obje konformacije izračunate su optimalne geometrije i vibracijske frekvencije s infracrvenim intenzitetima. Izračuni su provedeni korištenjem programskog paketa Gaussian09 s B3LYP funkcionalom. Nakon što su dobiveni teorijski proračuni i eksperimentalni rezultati, napravljena je vibracijska i konformacijska analiza te su uspoređeni dobiveni infracrveni spektri. Aminopropilsilantriol je spoj koji zbog svoje sposobnosti povezivanja organskih i anorganskih spojeva u današnje vrijeme nalazi sve širu industrijsku primjenu. Međutim, da bi se njegova primjena još više proširila, potrebno je detaljno poznavati njegovu strukturu, veze i energije vibracija. Aminopropilsilantriol je stabilan u vodenoj otopini pa se teško eksperimentalno mogu dobiti podaci o strukturi same molekule. Tu su od velike koristi teorijski proračuni strukture i drugih parametara. U ovom radu je napravljen izračun geometrije stabilnih konformacija i proračun vibracijskih frekvencija. Usporedba vibracijskih frekvencija dvaju konformacija ukazuje na većinski slične spektre s glavnom razlikom u području istezanja CC, CN i SiC veza što je posljedica različitog diedarskog kuta navedenih struktura. Usporedba geometrijskih parametara ukazuje na sličnost struktura dvaju konformacija s glavnom razlikom u diedarskom kutu SiCCC.

Abstract (english)

The main objective of this master thesis is to analyze aminopropylsilanetriol theoretically by means of quantum mechanical calculations using density functional theory and experimentally with the application of Fourier transform infrared spectroscopy (FTIR).
By calculating the potential energy depending on the torsion angle of SiCCC, two stable conformations of the molecule, trans and gauche, were obtained. The calculated lower energy of the trans conformation indicates that it is more stable than the gauche conformation. For both conformations, the optimal geometries and vibrational frequencies with infrared intensities were calculated. The calculations were performed using the Gaussian09 software package with the B3LYP functional. After obtaining the theoretical calculations and experimental results, a vibrational and conformational analysis was conducted, and the resulting infrared spectra were compared. Aminopropylsilanetriol is a compound that is increasingly being used in various industrial applications due to its ability to connect organic and inorganic compounds. However, in order to expand its application even more, it is necessary to know in detail its structure, bonds and vibration energies. Aminopropylsilanetriol is stable in aqueous solution, making it difficult to experimentally obtain data on the structure of the molecule itself. Theoretical calculations of the structure and other parameters are therefore very useful. In this study, the geometry of stable conformations and vibrational frequencies were calculated. A comparison of the vibrational frequencies of the two conformations indicates mostly similar spectra with the main difference in the area of stretching of CC, CN and SiC bonds, which is a consequence of the different dihedral angle of the mentioned atoms. It has been shown that there are no significant differences between the observed conformations, but certain results indicate the stability of the trans conformation.

• Keywords: aminopropilsilantriol; DFT; trans konformacija; FTIR; gauche konformacija; vibracijski spektar
• Keywords (english): aminopropylsilantriol; DFT; trans conformation; FTIR; gauche conformation; vibrational spectrum
• Language: croatian
• URN:NBN: urn:nbn:hr:149:317989
• Study programme: Title: Chemical Engineering - Graduate study; Study programme type: university; Study level: graduate; Academic / professional title: sveučilišni/a magistar/magistra inženjer/inženjerka kemijskog inženjerstva (sveučilišni/a magistar/magistra inženjer/inženjerka kemijskog inženjerstva)
• Type of resource: Text
• File origin: Born digital
• Access conditions: Open access
• Created on: 2024-06-12 09:44:45