Structural Analysis

Once the student has completed Structural Analysis, he or she is expected to be able to

-Knowledge at a practical level the basis of the most important spectroscopic and spectrometric techniques (NMR, EM, UV, IR, etc.) and their potential use for the analysis of chemical structures.

-Predict the most important spectroscopic properties of a chemical substance

-To elucidate molecular structures based on the analysis of their spectroscopic and spectrometric properties.

1- Introduction to structural determination techniques (Ultraviolet spectroscopy. Circular dichroism, Infrared spectroscopy, Nuclear Magnetic Resonance, Introduction to two-dimensional NMR, Mass spectrometry. X-ray diffraction).

2- Vibrational spectroscopy: IR and Raman.

3- Application of vibrational spectroscopy to structure determination of chemical compounds.

4- Proton NMR: Fundamentals. Instrumentation. Chemical shift. Spin-spin coupling. Homonuclear decoupling and NOE. Practical exercises.

5- Carbon-13 NMR: Heteronuclear coupling. Broadband decoupling. Chemical shifts of C-13. Determination of multiplicities: DEPT experiments. Practical exercises.

6- Mass spectrometry: Basic principles. Fragmentation mechanisms. Practical exercises.

Basic Bibliography:

VOLLHARDT, K. P. C.; SCHORE, N. E. Organic chemistry: structure and function. Barcelona: Omega, 2008.
WADE, L. G. Organic Chemistry. Madrid: Pearson Educación, 2004.
HESSE, M.; MEIER, H.; ZEEH, B. Métodos espectroscópicos en química orgánica. 2nd ed. Madrid: Síntesis, 2005.
EBSWORTH, E. A. V.; RANKIN, D. W. H.; CRADOCK, S. Structural methods in inorganic chemistry. Oxford - Boston: Blackwell Scientific Publications, 1987.

Supplementary bibliography:
PRETSCH, E.; BÜHLMANN, P.; AFFOLTER, C. Structural determination of organic compounds. Barcelona: Elsevier, 2004.
PEDRO LLINARES, J. R.; BLAY LLINARES, G. 200 problems of structural determination of organic compounds. Madrid: Visión Libros, 2010.
CARTER, R. L. Molecular symmetry and group theory. New York: John Wiley & Sons, Ltd, 1997.
COTTON, F. A. Group theory applied to chemistry. Mexico City: Limusa, 1977.

GENERAL COMPETENCIES:
CG2 - Ability to collect and interpreting relevant data, information and results, drawing conclusions and issuing reasoned reports on scientific, technological or other problems requiring the use of knowledge of chemistry.
CG3 - The ability to apply both the theoretical and practical knowledge acquired and the capacity for analysis and abstraction in the definition and presentation of problems and in the search for their solutions in both academic and professional contexts.
CG4 - Ability to communicate, both in writing and orally, knowledge, procedures, results and ideas in Chemistry to a specialised and non-specialised public.
CG5 - Ability of studying and learning autonomously, with the organization of time and resources, new knowledge and techniques in any scientific or technological discipline.
CB1 - That students have demonstrated possession and understanding of knowledge in an area of study that is at the base of general secondary education, and is usually at a level that, although supported by advanced textbooks, also includes some aspects that involve knowledge from the cutting edge of their field of study

SPECIFIC SKILLS:
CE15 - Be able to recognize and analyze new problems and plan strategies to solve them

TRANSVERSAL SKILLS:
TC9 - Develop interpersonal relationship skills.
TC10 - Acquiring critical thinking skills.
TC6 - Performing teamwork.

The evaluation of the competences acquired in the subject will be carried out through the following ways:
In the final exam: CG2, CG3, CG4, CG5, CB1, CE15 and CT10
In tutorial classes: CG5, CT9 and CT6
In seminar classes: CG2, CG3, CG4, CG5, CB1, CE15 CT9, CT10 and CT6.

1. Lectures: the professor will explain the contents of the course, including guidelines for the use of the bibliography and for the resolution of problems.

2. Interactive classes (seminars and tutorials): exercises and questionnaires will be solved, mainly by means of the active participation of the students.
Usually, the statements of the problems will be available to the students in the virtual classroom with sufficient time in advance. The students will have to try to solve them autonomously, to later present their solutions in the seminars. The solutions will be analyzed together, and the professor will be in charge of resolving any doubts and difficulties that may arise.
Occasionally, the seminars will also propose short exercises to be solved on the spot. These exercises will serve to focus the topics discussed and will also be used to carry out the continuous evaluation.

3. Group tutorials. Throughout the course tutorials will be scheduled to solve doubts and/or problems individually or in groups. Students should actively participate.

4. Personalized tutorials. Students may request tutorials to solve their doubts.

5. Digital Platform (Moodle). A virtual classroom will be kept active in which the faculty will provide the necessary information for students (slide files, summaries of topics, problem bulletins, online questionnaires, news, announcements, etc.).
This platform also has discussion forums and internal mail to facilitate communication between teachers and students.

6. Microsoft Teams (MS Teams).

The evaluation of this subject will be done through continuous evaluation and a final exam. All face-to-face teaching activities (seminars, tutorials) will be evaluated.

Attendance to interactive classes (seminars and tutorials) is mandatory. Absences must be justified.

It should be noted that the course consists of two different thematic blocks (structural analysis in organic chemistry and structural analysis in inorganic chemistry) and that both will be evaluated following the criteria specified below. The weight of the grade of each block will be proportional to the number of hours/credits dedicated to each of them in the course (57% QO; 43% QI).

The final exam has a weight of 70% in the grade. In order to pass the course, at least a grade of 4 out of 10 must be obtained in each block (QO and QI) of the final exam. Only in this case an average will be made between the two blocks and the continuous evaluation.

The continuous evaluation has a weight of 30% in the grade.
In the thematic block corresponding to the structural analysis in organic chemistry, the continuous evaluation will be based on the monitoring of the student's personal work in the interactive classes by means of the realization of small written controls that will be carried out in person during the interactive classes.

In the thematic block corresponding to structural analysis in inorganic chemistry, the continuous evaluation will include the participation in seminars and tutorials (10%) and small written controls that will be carried out in person during the interactive classes (20%).

Once the cut-off marks of the final exam have been passed, the final grade of each block will be the higher value between two alternatives:
(a) weighted average between the exam and the continuous evaluation;
(b) exam grade.
The calculation will be made with the following formula:

Final grade = maximum (0.3 x N1 + 0.7 x N2, N2).
N1= numerical grade corresponding to the continuous evaluation (scale 0-10).
N2= numerical grade corresponding to the final exam (scale 0-10).

These evaluation rules are applicable to both first-time and repeat students, and for both the ordinary and the extraordinary opportunity.
The evaluation of the student in the second opportunity (recovery) is governed by the same criteria as those indicated for the ordinary opportunity.

It should be noted that in cases of fraudulent performance of exercises or tests, the "Normativa de avaliación do rendemento académico dos estudantes e de revisión de cualificacións" will be applied.

Hours of attendance:

Lectures: 14 hours
Seminars: 20 hours
Tutorials: 2 hours

Total attendance hours: 36

Non-attendance hours of study of the theoretical part: 25

Non-presential hours of problem solving: 51.5

Total non-attendance hours: 76.5

Evaluation hours: 5

Total workload: 112.5

In order to take advantage of this course successfully, certain previous knowledge of chemistry, seen in previous courses, is necessary. Therefore, it is advisable to have previously studied the following subjects: Physical Chemistry II, Inorganic Chemistry I and II, and Organic Chemistry I and II.

This subject is eminently practical, since it is based on the resolution of problems rather than on the memorization and repetition of contents. Given that these intellectual skills require a period of practice, it is highly advisable that students keep the subject up to date and carry out without delay the exercises that will be proposed in stages.

It is recommended that students use the recommended bibliography. The teachers will advise on the sections of each book that are most appropriate for each topic.

In case of difficulties, students may raise their doubts both in class and in the tutorials.