Molecular Energetics

Code:

Q4104

Acronym:

Q4104

Level:

400

Keywords
Classification	Keyword
OFICIAL	Chemistry

Instance: 2023/2024 - 2S

Active?	Yes
Responsible unit:	Department of Chemistry and Biochemistry
Course/CS Responsible:	Master in Nanomaterials Science and Technology

Cycles of Study/Courses

Acronym	No. of Students	Study Plan	Curricular Years	Credits UCN	Credits ECTS	Contact hours	Total Time
M:CTN	12	Official Study Plan since 2020_M:CTN	1	-	3	21	81
M:Q	3	Study plan since academic year 2023/2024	1	-	3	21	81

Teaching language

English

Objectives

The main aims of this course are: a comprehensive discussion of the thermodynamic stability of molecules, bonds and of intermolecular interactions, together with a description of some experimental and computational methodologies that have been used to obtain that information, as well as the possible practical applications in several areas of science.

Learning outcomes and competences

At the end of this course the student should:

- Recognize the importance of the molecular energetic characterization in chemistry in general, in the academic and applied views.

- Select "key" compounds for the establishment of energetic-structural correlations.

- Know how to discuss the impact that this Physical Chemistry area has in terms of the information available for the definition of strategies in general studies of reactivity.

The contents of this course are consistent with the learning objectives, providing the adequate theoretical and experimental methodologies to analyse the thermodynamic stability of molecules, using thermochemical and thermophysical studies as well computational thermochemistry. The concepts presented and their integration into practical applications will provide to the students the understanding of the importance of this topic in different areas of science and technology.

Working method

Presencial

Pre-requirements (prior knowledge) and co-requirements (common knowledge)

Introductory course on classical thermodynamics.

Program

THERMODYNAMICS The Laws. Reaction and phase transition enthalpies. Standard and reference states. Enthalpy versus temperature. Standard enthalpies of formation. Gibbs energy and equilibrium constant. Calorimetric and non-calorimetric methods for enthalpy determination. Units and uncertainties.

CALORIMETRY Introduction: temperature and heat. Calorimetry techniques: adiabatic, isoperibol (combustion andsolution-reaction), twin cells-flow, compensation and DSC.

THERMAL BEHAVIOR OF MATERIALS Heat capacities. Theoretical and experimental aspects of the determination of enthalpies of phase transition in organic molecules and of other transitions in macromolecules and ionic liquids. Vapor pressures. Methods of estimation.

ENERGY AND MOLECULAR STRUCTURE, CORRELATIONS AND ESTIMATES Prediction of formation enthalpies, based on transferability and additivity of binding energies. Computational estimation of enthalpies of formation of organic molecules, using Quantum Mechanics and appropriate isodesmic reactions. Energy / Structural / Reactivity Correlations. Interest of energy values in Science and Technology.

Mandatory literature

Simões José A. Martinho; Molecular energetics. ISBN: 978-0-19-513319-6

Teaching methods and learning activities

Classes will include  theoretical or/and practical componentes, so the program contents of the curricular unit will be presented, stimulating the active participation of students in solving and discussing application problems and some of the classes will take place in laboratory environment, to allow the contact of the students with the specific experimental techniques of this field of work.

Whenever possible, experts will be invited to give lectures on the applications of the scientific topics covered.

Students should present orally a scientific paper, recently published in the scientific area of the course, and to do a report of a practical task. The performance of the students in the classes will contribute with 50% for their final grade.  The final exam will contribute with 50% for the final grade.

keywords

Physical sciences > Chemistry > Physical chemistry

Evaluation Type

Distributed evaluation with final exam

Assessment Components

designation	Weight (%)
Exame	50,00
Apresentação/discussão de um trabalho científico	15,00
Trabalho laboratorial	35,00
Total:	100,00

Amount of time allocated to each course unit

designation	Time (hours)
Estudo autónomo	40,00
Frequência das aulas	21,00
Total:	61,00

Eligibility for exams

The maximum number of absences from TP classes is 1/4 of the foreseen classes.

Calculation formula of final grade

The final classification of this course corresponds to the weighted average of the marks obtained on practical classes (laboratory experiments/reports and a short monograph) and a final examination (written and eventually oral).

50% practical*  + 50% written exam

*laboratory experiments/reports 70%; paper presentation 20%;  teacher´s information 10%

 In order to be approved the final classification has to be at least 9.5 points in the score of 0 to 20.